GENERAL INFO

Title: /vacuum/complexes h2oniph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 5 Ni 1 O 1 P 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -590.518168467 Eh
Zero-point correction 0.051374 Eh
Thermal correction to Energy 0.057224 Eh
Thermal correction to Enthalpy 0.058169 Eh
Thermal correction to Gibbs Free Energy 0.022397 Eh
Sum of electronic and zero-point Energies -590.466794 Eh
Sum of electronic and thermal Energies -590.460944 Eh
Sum of electronic and thermal Enthalpies -590.460000 Eh
Sum of electronic and thermal Free Energies -590.495771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7354 0.0033 1.3520 2.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5856 -34.9258 -37.2198 -0.0084 4.5287 -0.0080

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