GENERAL INFO

Title: /vacuum/complexes pf3aucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 F 3 Au 1 N 1 P 1
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: -869.644388437 Eh
Zero-point correction 0.018038 Eh
Thermal correction to Energy 0.026462 Eh
Thermal correction to Enthalpy 0.027406 Eh
Thermal correction to Gibbs Free Energy -0.018065 Eh
Sum of electronic and zero-point Energies -869.626351 Eh
Sum of electronic and thermal Energies -869.617926 Eh
Sum of electronic and thermal Enthalpies -869.616982 Eh
Sum of electronic and thermal Free Energies -869.662453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8345 0.0026 -0.0042 6.8345

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4645 -61.8834 -61.8825 -0.0061 0.0094 0.0002

Report data Creative Commons License
This HTML file Creative Commons License