GENERAL INFO

Title: /vacuum/complexes hnipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 F 9 Ni 1 P 3
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2094.66232973 Eh
Zero-point correction 0.034936 Eh
Thermal correction to Energy 0.051179 Eh
Thermal correction to Enthalpy 0.052123 Eh
Thermal correction to Gibbs Free Energy -0.013667 Eh
Sum of electronic and zero-point Energies -2094.627394 Eh
Sum of electronic and thermal Energies -2094.611151 Eh
Sum of electronic and thermal Enthalpies -2094.610206 Eh
Sum of electronic and thermal Free Energies -2094.675997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -0.0023 0.9934 0.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2673 -125.1929 -112.9868 -0.0050 -0.0188 0.0018

Report data Creative Commons License
This HTML file Creative Commons License