GENERAL INFO

Title: /vacuum/complexes chch2aucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 3 Cl 3 Au 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1594.53572152 Eh
Zero-point correction 0.045163 Eh
Thermal correction to Energy 0.054325 Eh
Thermal correction to Enthalpy 0.055269 Eh
Thermal correction to Gibbs Free Energy 0.007990 Eh
Sum of electronic and zero-point Energies -1594.490559 Eh
Sum of electronic and thermal Energies -1594.481397 Eh
Sum of electronic and thermal Enthalpies -1594.480453 Eh
Sum of electronic and thermal Free Energies -1594.527731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7850 2.9268 -0.2469 4.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2631 -96.1118 -80.4193 2.0719 1.5996 -1.0741

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