GENERAL INFO

Title: /vacuum/complexes ph3nipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 F 9 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: -2437.16339243 Eh
Zero-point correction 0.057589 Eh
Thermal correction to Energy 0.077588 Eh
Thermal correction to Enthalpy 0.078532 Eh
Thermal correction to Gibbs Free Energy 0.002303 Eh
Sum of electronic and zero-point Energies -2437.105804 Eh
Sum of electronic and thermal Energies -2437.085804 Eh
Sum of electronic and thermal Enthalpies -2437.084860 Eh
Sum of electronic and thermal Free Energies -2437.161089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 -0.0159 4.0349 4.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9928 -121.9043 -105.3241 -0.0043 -0.0051 -0.0458

Report data Creative Commons License
This HTML file Creative Commons License