GENERAL INFO

Title: /vacuum/complexes nh2gacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 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: -1438.90052867 Eh
Zero-point correction 0.028285 Eh
Thermal correction to Energy 0.036837 Eh
Thermal correction to Enthalpy 0.037781 Eh
Thermal correction to Gibbs Free Energy -0.007342 Eh
Sum of electronic and zero-point Energies -1438.872244 Eh
Sum of electronic and thermal Energies -1438.863692 Eh
Sum of electronic and thermal Enthalpies -1438.862748 Eh
Sum of electronic and thermal Free Energies -1438.907871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0978 1.1068 1.9662 2.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6520 -74.5328 -65.2151 0.9083 -0.3742 4.5628

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