GENERAL INFO

Title: /vacuum/complexes ch3-gacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cl 3 Ga 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1422.85310369 Eh
Zero-point correction 0.039145 Eh
Thermal correction to Energy 0.047801 Eh
Thermal correction to Enthalpy 0.048745 Eh
Thermal correction to Gibbs Free Energy 0.003592 Eh
Sum of electronic and zero-point Energies -1422.813959 Eh
Sum of electronic and thermal Energies -1422.805303 Eh
Sum of electronic and thermal Enthalpies -1422.804359 Eh
Sum of electronic and thermal Free Energies -1422.849512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 2.9167 2.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3755 -75.3723 -65.7528 0.0003 0.0003 -0.0020

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