GENERAL INFO

Title: /noDisp/ligands sin-h2ob3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 O 1
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -76.4212203967 Eh

Energy Value Units
HF -76.4212204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.2509 2.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9512 -4.3447 -6.5392 0.0000 0.0000 0.0000

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