GENERAL INFO

Title: /vacuum/complexes ofenogacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1612.86775796 Eh
Zero-point correction 0.074985 Eh
Thermal correction to Energy 0.086139 Eh
Thermal correction to Enthalpy 0.087083 Eh
Thermal correction to Gibbs Free Energy 0.034343 Eh
Sum of electronic and zero-point Energies -1612.792773 Eh
Sum of electronic and thermal Energies -1612.781619 Eh
Sum of electronic and thermal Enthalpies -1612.780675 Eh
Sum of electronic and thermal Free Energies -1612.833415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1200 -0.0016 -0.2866 5.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0295 -78.7618 -87.8326 0.0011 -0.1010 0.0021

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