GENERAL INFO

Title: /vacuum/complexes cngacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1475.79943217 Eh
Zero-point correction 0.011101 Eh
Thermal correction to Energy 0.019740 Eh
Thermal correction to Enthalpy 0.020684 Eh
Thermal correction to Gibbs Free Energy -0.024656 Eh
Sum of electronic and zero-point Energies -1475.788331 Eh
Sum of electronic and thermal Energies -1475.779692 Eh
Sum of electronic and thermal Enthalpies -1475.778748 Eh
Sum of electronic and thermal Free Energies -1475.824088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8084 0.0014 -0.0359 1.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2950 -75.5080 -75.4908 -0.0072 0.1591 -0.0001

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