GENERAL INFO

Title: /vacuum/complexes pf3niph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 F 3 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: -1155.10441506 Eh
Zero-point correction 0.036700 Eh
Thermal correction to Energy 0.046216 Eh
Thermal correction to Enthalpy 0.047160 Eh
Thermal correction to Gibbs Free Energy -0.003499 Eh
Sum of electronic and zero-point Energies -1155.067715 Eh
Sum of electronic and thermal Energies -1155.058199 Eh
Sum of electronic and thermal Enthalpies -1155.057255 Eh
Sum of electronic and thermal Free Energies -1155.107914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3187 -0.0109 -0.0019 5.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3628 -57.1234 -57.1408 0.1122 0.0034 -0.0067

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