GENERAL INFO

Title: /vacuum/complexes imidazolalcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 Al 1 Cl 3 N 2
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1849.52878386 Eh
Zero-point correction 0.078990 Eh
Thermal correction to Energy 0.088260 Eh
Thermal correction to Enthalpy 0.089204 Eh
Thermal correction to Gibbs Free Energy 0.042423 Eh
Sum of electronic and zero-point Energies -1849.449794 Eh
Sum of electronic and thermal Energies -1849.440524 Eh
Sum of electronic and thermal Enthalpies -1849.439580 Eh
Sum of electronic and thermal Free Energies -1849.486361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4944 -10.6548 0.0000 10.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4008 -58.5392 -90.5843 -4.5539 0.0000 0.0000

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