GENERAL INFO

Title: /vacuum/complexes ch3-aucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cl 3 Au 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1556.45988512 Eh
Zero-point correction 0.040013 Eh
Thermal correction to Energy 0.048523 Eh
Thermal correction to Enthalpy 0.049467 Eh
Thermal correction to Gibbs Free Energy 0.003803 Eh
Sum of electronic and zero-point Energies -1556.419872 Eh
Sum of electronic and thermal Energies -1556.411362 Eh
Sum of electronic and thermal Enthalpies -1556.410418 Eh
Sum of electronic and thermal Free Energies -1556.456082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1832 -4.8912 -0.0015 4.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2778 -87.8688 -73.7566 -0.1529 0.0001 0.0015

Report data Creative Commons License
This HTML file Creative Commons License