GENERAL INFO

Title: /vacuum/complexes bralcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Al 1 Br 1 Cl 3
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: -1636.80144472 Eh
Zero-point correction 0.005460 Eh
Thermal correction to Energy 0.012790 Eh
Thermal correction to Enthalpy 0.013734 Eh
Thermal correction to Gibbs Free Energy -0.029276 Eh
Sum of electronic and zero-point Energies -1636.795985 Eh
Sum of electronic and thermal Energies -1636.788655 Eh
Sum of electronic and thermal Enthalpies -1636.787711 Eh
Sum of electronic and thermal Free Energies -1636.830721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5181 0.0003 -0.0015 1.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0351 -80.4999 -80.4934 -0.0021 0.0064 0.0002

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