GENERAL INFO

Title: /vacuum/complexes omegacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cl 3 Ga 1 O 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: -1498.08894056 Eh
Zero-point correction 0.044600 Eh
Thermal correction to Energy 0.054268 Eh
Thermal correction to Enthalpy 0.055212 Eh
Thermal correction to Gibbs Free Energy 0.007137 Eh
Sum of electronic and zero-point Energies -1498.044340 Eh
Sum of electronic and thermal Energies -1498.034673 Eh
Sum of electronic and thermal Enthalpies -1498.033729 Eh
Sum of electronic and thermal Free Energies -1498.081803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9500 -0.0043 0.6798 2.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1254 -78.9610 -77.5390 -0.0157 3.1285 -0.0026

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