GENERAL INFO

Title: /vacuum/complexes brgacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Br 1 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: -1396.37631904 Eh
Zero-point correction 0.004148 Eh
Thermal correction to Energy 0.012149 Eh
Thermal correction to Enthalpy 0.013094 Eh
Thermal correction to Gibbs Free Energy -0.031947 Eh
Sum of electronic and zero-point Energies -1396.372171 Eh
Sum of electronic and thermal Energies -1396.364170 Eh
Sum of electronic and thermal Enthalpies -1396.363226 Eh
Sum of electronic and thermal Free Energies -1396.408266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3386 0.0000 -0.0053 1.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5358 -80.4340 -80.4217 -0.0002 0.0151 0.0000

Report data Creative Commons License
This HTML file Creative Commons License