GENERAL INFO

Title: /vacuum/complexes h2ogacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 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: -1459.26578331 Eh
Zero-point correction 0.028288 Eh
Thermal correction to Energy 0.037105 Eh
Thermal correction to Enthalpy 0.038049 Eh
Thermal correction to Gibbs Free Energy -0.007442 Eh
Sum of electronic and zero-point Energies -1459.237496 Eh
Sum of electronic and thermal Energies -1459.228678 Eh
Sum of electronic and thermal Enthalpies -1459.227734 Eh
Sum of electronic and thermal Free Energies -1459.273225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2685 1.6917 4.3150 4.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1338 -61.0457 -46.3522 0.2710 4.1872 5.6241

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