GENERAL INFO

Title: /vacuum/complexes ph3aucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Cl 3 Au 1 P 1
Calculation type: Single point TS
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: -1859.57654327 Eh
Zero-point correction 0.031766 Eh
Thermal correction to Energy 0.040929 Eh
Thermal correction to Enthalpy 0.041873 Eh
Thermal correction to Gibbs Free Energy -0.005535 Eh
Sum of electronic and zero-point Energies -1859.544777 Eh
Sum of electronic and thermal Energies -1859.535614 Eh
Sum of electronic and thermal Enthalpies -1859.534670 Eh
Sum of electronic and thermal Free Energies -1859.582078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6281 3.4445 0.0000 8.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6357 -83.8030 -75.9338 -8.3772 0.0002 0.0002

Report data Creative Commons License
This HTML file Creative Commons License