GENERAL INFO

Title: /vacuum/complexes bpinalcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 4 Al 1 B 1 Cl 3 O 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1877.34946190 Eh
Zero-point correction 0.074075 Eh
Thermal correction to Energy 0.084343 Eh
Thermal correction to Enthalpy 0.085287 Eh
Thermal correction to Gibbs Free Energy 0.035502 Eh
Sum of electronic and zero-point Energies -1877.275387 Eh
Sum of electronic and thermal Energies -1877.265119 Eh
Sum of electronic and thermal Enthalpies -1877.264175 Eh
Sum of electronic and thermal Free Energies -1877.313960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1431 0.0234 -0.0876 8.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2740 -101.1848 -95.3662 -0.0794 0.2492 0.4566

Report data Creative Commons License
This HTML file Creative Commons License