GENERAL INFO

Title: /vacuum/complexes pcl3aucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 6 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: -3238.41214304 Eh
Zero-point correction 0.009890 Eh
Thermal correction to Energy 0.022436 Eh
Thermal correction to Enthalpy 0.023380 Eh
Thermal correction to Gibbs Free Energy -0.033650 Eh
Sum of electronic and zero-point Energies -3238.402253 Eh
Sum of electronic and thermal Energies -3238.389707 Eh
Sum of electronic and thermal Enthalpies -3238.388763 Eh
Sum of electronic and thermal Free Energies -3238.445793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5222 0.2299 -0.0009 6.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4626 -119.8256 -109.6778 -0.6608 0.0020 0.0006

Report data Creative Commons License
This HTML file Creative Commons License