GENERAL INFO

Title: /vacuum/complexes ph3niph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 6 Ni 1 P 2
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: -857.252467640 Eh
Zero-point correction 0.053844 Eh
Thermal correction to Energy 0.061294 Eh
Thermal correction to Enthalpy 0.062238 Eh
Thermal correction to Gibbs Free Energy 0.019287 Eh
Sum of electronic and zero-point Energies -857.198624 Eh
Sum of electronic and thermal Energies -857.191173 Eh
Sum of electronic and thermal Enthalpies -857.190229 Eh
Sum of electronic and thermal Free Energies -857.233180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0012 0.0000 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8657 -44.1254 -44.1261 -0.0001 0.0000 0.0000

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