/fe_en3 doubl_pbe_pob_tzvp_opt

Title:	/fe_en3 doubl_pbe_pob_tzvp_opt
Browse item:	https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/37
Program:	TURBOMOLE 6.5
Author:	Mariusz, Radon
Formula:	C 6 H 24 Fe 1 N 6
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

37
/fe_en3 doubl_pbe_pob_tzvp_opt
Fe	0.000000	0.000000	0.000000
N	-1.430329	0.946607	-1.122245
N	-0.104622	1.712004	1.122245
N	-0.104622	-1.712004	-1.122245
N	1.534950	0.765397	-1.122245
N	-1.430329	-0.946607	1.122245
N	1.534950	-0.765397	1.122245
C	-1.495834	2.414280	-0.748437
C	-1.342911	2.502570	0.748437
C	-1.342911	-2.502570	-0.748437
C	2.838745	0.088290	-0.748437
C	-1.495834	-2.414280	0.748437
C	2.838745	-0.088290	0.748437
H	-2.364890	0.536610	-0.991015
H	-2.441938	2.855520	-1.091952
H	-1.270819	0.880294	-2.137022
H	-0.682387	2.932084	-1.274625
H	0.717727	2.316360	0.991015
H	-2.198066	2.057006	1.274625
H	-0.126947	1.540708	2.137022
H	-1.251984	3.542540	1.091952
H	0.717727	-2.316360	-0.991015
H	-0.126947	-1.540708	-2.137022
H	1.647163	1.779750	-0.991015
H	1.397766	0.660415	-2.137022
H	-2.364890	-0.536610	0.991015
H	-1.270819	-0.880294	2.137022
H	1.647163	-1.779750	0.991015
H	1.397766	-0.660415	2.137022
H	-1.251984	-3.542540	-1.091952
H	-2.198066	-2.057006	-1.274625
H	3.693922	0.687020	-1.091952
H	2.880452	-0.875078	-1.274625
H	-0.682387	-2.932084	1.274625
H	-2.441938	-2.855520	1.091952
H	2.880452	0.875078	1.274625
H	3.693922	-0.687020	1.091952

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO

Symmetry


Symmetry group of the molecule	d3
Symmetry operators:	c3(z) c2(x)


Charge	3
Multiplicity	2

Bond distances

Atom1	Atom2	Distance
Fe1	N6	2.049717
Fe1	N2	2.049717
Fe1	N3	2.049717
Fe1	N4	2.049717
Fe1	N5	2.049717
Fe1	N7	2.049717
N2	C8	1.515944
N2	H16	1.029374
N2	H14	1.028943
N3	C9	1.515944
N3	H20	1.029374
N3	H18	1.028943
N4	C10	1.515944
N4	H23	1.029374
N4	H22	1.028943
N5	C11	1.515944
N5	H25	1.029374
N5	H24	1.028943
N6	C12	1.515944
N6	H27	1.029374
N6	H26	1.028943
N7	C13	1.515944
N7	H29	1.029374
N7	H28	1.028943
C8	C9	1.507254
C8	H15	1.099003
C8	H17	1.098494
C9	H21	1.099003
C9	H19	1.098494
C10	C12	1.507254
C10	H30	1.099003
C10	H31	1.098494
C11	C13	1.507254
C11	H32	1.099003
C11	H33	1.098494
C12	H35	1.099003
C12	H34	1.098494
C13	H37	1.099003
C13	H36	1.098494

JOB |

Population analysis

MULLIKEN charges from total density

Unpaired electrons from D(alpha)-D(beta)

Electrostatic moments

Charge


3.000000

Dipole moment

	NUC	ELEC	TOTAL
x	0.000000	0.000000	0.000000
y	0.000000	0.000000	0.000000
z	0.000000	-0.000000	-0.000000
μ [Debye]			0.0000

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1076.048218	-1096.070036	-20.021818
yy	1076.048218	-1096.070036	-20.021818
zz	440.162374	-474.250293	-34.087919
xy	0.000000	0.000000	0.000000
xz	-0.000000	-0.000000	-0.000000
yz	0.000000	-0.000000	-0.000000


1/3 trace	-24.710518
Anisotropy	14.066101

Orbitals specifications


Serial	1	2	3
Label	a1	a2	e
Occupied orbitals alpha	13	10	40
Occupied orbitals beta	12	10	40
Secondary orbitals alpha	57	56	224
Secondary orbitals beta	58	56	224
Number of basis functions	70	66	264

Final results


Total energy pbe	-1833.605831769	Eh
Multiplicity (from alpha-beta)	2
<S^2>	0.770	(expected value: 0.750)

IR spectrum

Selected frequency :

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