GENERAL INFO

Title: /vacuum/complexes omealcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1738.52589862 Eh
Zero-point correction 0.046071 Eh
Thermal correction to Energy 0.055160 Eh
Thermal correction to Enthalpy 0.056104 Eh
Thermal correction to Gibbs Free Energy 0.009603 Eh
Sum of electronic and zero-point Energies -1738.479828 Eh
Sum of electronic and thermal Energies -1738.470739 Eh
Sum of electronic and thermal Enthalpies -1738.469795 Eh
Sum of electronic and thermal Free Energies -1738.516296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1184 -0.0016 0.5646 2.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5665 -79.1169 -77.8022 -0.0034 2.9382 -0.0009

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