GENERAL INFO

Title: /vacuum/complexes oalcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Al 1 Cl 3 O 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1698.49260811 Eh
Zero-point correction 0.006315 Eh
Thermal correction to Energy 0.013411 Eh
Thermal correction to Enthalpy 0.014355 Eh
Thermal correction to Gibbs Free Energy -0.026759 Eh
Sum of electronic and zero-point Energies -1698.486293 Eh
Sum of electronic and thermal Energies -1698.479197 Eh
Sum of electronic and thermal Enthalpies -1698.478253 Eh
Sum of electronic and thermal Free Energies -1698.519367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0010 -4.7999 4.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8398 -82.8076 -91.3944 -0.0023 0.0002 -0.0277

Report data Creative Commons License
This HTML file Creative Commons License