GENERAL INFO

Title: /vacuum/complexes cchgacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 1 Cl 3 Ga 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1459.68724733 Eh
Zero-point correction 0.021366 Eh
Thermal correction to Energy 0.030401 Eh
Thermal correction to Enthalpy 0.031346 Eh
Thermal correction to Gibbs Free Energy -0.014705 Eh
Sum of electronic and zero-point Energies -1459.665882 Eh
Sum of electronic and thermal Energies -1459.656846 Eh
Sum of electronic and thermal Enthalpies -1459.655902 Eh
Sum of electronic and thermal Free Energies -1459.701953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3180 -0.0001 -0.0067 2.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2821 -78.8127 -78.8084 -0.0019 -0.0113 0.0001

Report data Creative Commons License
This HTML file Creative Commons License