GENERAL INFO

Title: /vacuum/complexes pf3nipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: F 12 Ni 1 P 4
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: -2735.00593328 Eh
Zero-point correction 0.040264 Eh
Thermal correction to Energy 0.061341 Eh
Thermal correction to Enthalpy 0.062285 Eh
Thermal correction to Gibbs Free Energy -0.015566 Eh
Sum of electronic and zero-point Energies -2734.965669 Eh
Sum of electronic and thermal Energies -2734.944592 Eh
Sum of electronic and thermal Enthalpies -2734.943648 Eh
Sum of electronic and thermal Free Energies -2735.021499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -0.0113 0.0015 0.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0824 -132.0301 -131.9983 -0.0045 -0.0072 -0.0030

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