/models_type2/ligands_pKa/ImH_w2 ImH_w2_tzvp

GENERAL INFO

Title:	/models_type2/ligands_pKa/ImH_w2 ImH_w2_tzvp
Browse item:	https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/268
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Mariusz, Radon
Formula:	C3H8N2O2
Calculation type:	Geometry optimization Minimum
Method(s):	RB3LYP - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 1

Full point group


Full point group	C1	NOp	1

Polarizable Continuum Model (PCM)


Model:	PCM (using non-symmetric T matrix)
Atomic radii	UFF
Solvent	Water
	Eps= 78.355300
	Eps(inf)= 1.777849

JOB |

Energies

Energy	Value	Units
SCF Done:	-379.292509035	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-9.4508	-1.3981	2.0236	9.7656

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.2829	-35.8146	-41.8101	14.6073	7.0981	-1.6417

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