GENERAL INFO

Title: /vacuum/complexes coaucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 3 Au 1 O 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: -1629.72668463 Eh
Zero-point correction 0.011372 Eh
Thermal correction to Energy 0.019892 Eh
Thermal correction to Enthalpy 0.020837 Eh
Thermal correction to Gibbs Free Energy -0.025217 Eh
Sum of electronic and zero-point Energies -1629.715313 Eh
Sum of electronic and thermal Energies -1629.706792 Eh
Sum of electronic and thermal Enthalpies -1629.705848 Eh
Sum of electronic and thermal Free Energies -1629.751901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1176 0.0073 -0.0016 4.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0654 -81.3473 -72.1878 -0.0240 0.0013 0.0000

Report data Creative Commons License
This HTML file Creative Commons License