GENERAL INFO

Title: /vacuum/complexes nme3gacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cl 3 Ga 1 N 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: -1557.36291942 Eh
Zero-point correction 0.129235 Eh
Thermal correction to Energy 0.141055 Eh
Thermal correction to Enthalpy 0.141999 Eh
Thermal correction to Gibbs Free Energy 0.090733 Eh
Sum of electronic and zero-point Energies -1557.233685 Eh
Sum of electronic and thermal Energies -1557.221865 Eh
Sum of electronic and thermal Enthalpies -1557.220921 Eh
Sum of electronic and thermal Free Energies -1557.272187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9914 -0.0068 0.0003 6.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2157 -81.7863 -81.7856 -0.0153 0.0024 0.0008

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