GENERAL INFO

Title: /vacuum/complexes cogacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 3 Ga 1 O 1
Calculation type: Single point TS
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: -1496.13757974 Eh
Zero-point correction 0.010376 Eh
Thermal correction to Energy 0.019541 Eh
Thermal correction to Enthalpy 0.020485 Eh
Thermal correction to Gibbs Free Energy -0.027049 Eh
Sum of electronic and zero-point Energies -1496.127203 Eh
Sum of electronic and thermal Energies -1496.118039 Eh
Sum of electronic and thermal Enthalpies -1496.117095 Eh
Sum of electronic and thermal Free Energies -1496.164629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7075 -0.0270 0.0084 2.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7301 -65.6751 -65.6728 0.1168 -0.0345 -0.0006

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