GENERAL INFO

Title: /vacuum/complexes fenilomealcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 7 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: -1969.54344126 Eh
Zero-point correction 0.127136 Eh
Thermal correction to Energy 0.140718 Eh
Thermal correction to Enthalpy 0.141662 Eh
Thermal correction to Gibbs Free Energy 0.081233 Eh
Sum of electronic and zero-point Energies -1969.416305 Eh
Sum of electronic and thermal Energies -1969.402723 Eh
Sum of electronic and thermal Enthalpies -1969.401779 Eh
Sum of electronic and thermal Free Energies -1969.462208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2519 0.8841 -0.0586 9.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3915 -111.8141 -117.0459 6.9806 0.4101 -0.0178

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