GENERAL INFO

Title: /vacuum/complexes coalcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Al 1 Cl 3 O 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1736.56538484 Eh
Zero-point correction 0.012166 Eh
Thermal correction to Energy 0.020421 Eh
Thermal correction to Enthalpy 0.021365 Eh
Thermal correction to Gibbs Free Energy -0.023187 Eh
Sum of electronic and zero-point Energies -1736.553219 Eh
Sum of electronic and thermal Energies -1736.544964 Eh
Sum of electronic and thermal Enthalpies -1736.544020 Eh
Sum of electronic and thermal Free Energies -1736.588572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1567 -0.1031 -0.0782 3.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9504 -66.3725 -66.3785 -0.3469 -0.2584 0.0089

Report data Creative Commons License
This HTML file Creative Commons License