GENERAL INFO

Title: /vacuum/complexes fenilalcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 5 Al 1 Cl 3
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: -1855.01420922 Eh
Zero-point correction 0.094455 Eh
Thermal correction to Energy 0.105442 Eh
Thermal correction to Enthalpy 0.106386 Eh
Thermal correction to Gibbs Free Energy 0.053020 Eh
Sum of electronic and zero-point Energies -1854.919754 Eh
Sum of electronic and thermal Energies -1854.908768 Eh
Sum of electronic and thermal Enthalpies -1854.907824 Eh
Sum of electronic and thermal Free Energies -1854.961189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4905 0.0316 -0.0029 5.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0740 -99.6292 -105.5373 0.2287 -0.0148 -0.0032

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