GENERAL INFO

Title: /vacuum/complexes chch2alcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 3 Al 1 Cl 3
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1701.34491299 Eh
Zero-point correction 0.046053 Eh
Thermal correction to Energy 0.054730 Eh
Thermal correction to Enthalpy 0.055674 Eh
Thermal correction to Gibbs Free Energy 0.010780 Eh
Sum of electronic and zero-point Energies -1701.298860 Eh
Sum of electronic and thermal Energies -1701.290183 Eh
Sum of electronic and thermal Enthalpies -1701.289239 Eh
Sum of electronic and thermal Free Energies -1701.334133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6783 0.0001 -1.2402 2.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5950 -81.5451 -75.5494 0.0001 -2.3056 -0.0001

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