GENERAL INFO

Title: /vacuum/complexes ohgacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 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: -1458.78482884 Eh
Zero-point correction 0.015871 Eh
Thermal correction to Energy 0.024209 Eh
Thermal correction to Enthalpy 0.025153 Eh
Thermal correction to Gibbs Free Energy -0.019696 Eh
Sum of electronic and zero-point Energies -1458.768958 Eh
Sum of electronic and thermal Energies -1458.760620 Eh
Sum of electronic and thermal Enthalpies -1458.759676 Eh
Sum of electronic and thermal Free Energies -1458.804525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1449 0.0003 0.5794 1.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1322 -72.0872 -67.0425 0.0023 3.8827 0.0035

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