GENERAL INFO

Title: /vacuum/complexes nhcgacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 Cl 3 Ga 1 N 2
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: -1609.07947277 Eh
Zero-point correction 0.078180 Eh
Thermal correction to Energy 0.089048 Eh
Thermal correction to Enthalpy 0.089993 Eh
Thermal correction to Gibbs Free Energy 0.037818 Eh
Sum of electronic and zero-point Energies -1609.001292 Eh
Sum of electronic and thermal Energies -1608.990424 Eh
Sum of electronic and thermal Enthalpies -1608.989480 Eh
Sum of electronic and thermal Free Energies -1609.041654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7968 -0.9228 0.0096 10.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4678 -76.6095 -91.0005 2.2925 -0.0438 -0.0512

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