GENERAL INFO

Title: /vacuum/complexes braucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Br 1 Cl 3 Au 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1529.95436766 Eh
Zero-point correction 0.003899 Eh
Thermal correction to Energy 0.012037 Eh
Thermal correction to Enthalpy 0.012981 Eh
Thermal correction to Gibbs Free Energy -0.033109 Eh
Sum of electronic and zero-point Energies -1529.950469 Eh
Sum of electronic and thermal Energies -1529.942331 Eh
Sum of electronic and thermal Enthalpies -1529.941387 Eh
Sum of electronic and thermal Free Energies -1529.987477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.3521 0.0000 1.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6818 -99.7036 -98.8785 -0.0098 0.0000 0.0000

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