GENERAL INFO

Title: /vacuum/complexes hegacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 Ga 1 He 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: -1385.71769016 Eh
Zero-point correction 0.003959 Eh
Thermal correction to Energy 0.012274 Eh
Thermal correction to Enthalpy 0.013218 Eh
Thermal correction to Gibbs Free Energy -0.033203 Eh
Sum of electronic and zero-point Energies -1385.713731 Eh
Sum of electronic and thermal Energies -1385.705416 Eh
Sum of electronic and thermal Enthalpies -1385.704472 Eh
Sum of electronic and thermal Free Energies -1385.750893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0002 0.1127 0.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0230 -55.0229 -46.8954 0.0000 -0.0008 0.0001

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