/models_type1/ligands H2O_tzvp

GENERAL INFO

Title:	/models_type1/ligands H2O_tzvp
Browse item:	https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/317
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Mariusz, Radon
Formula:	H2O
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	C2V	NOp	4

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:	-76.4710155446	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	-2.3209	2.3209

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-7.6267	-4.2638	-6.3001	0.0000	0.0000	0.0000

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