GENERAL INFO

Title: /vacuum/complexes ohalcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 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: -1699.22196215 Eh
Zero-point correction 0.017239 Eh
Thermal correction to Energy 0.024899 Eh
Thermal correction to Enthalpy 0.025843 Eh
Thermal correction to Gibbs Free Energy -0.016713 Eh
Sum of electronic and zero-point Energies -1699.204723 Eh
Sum of electronic and thermal Energies -1699.197063 Eh
Sum of electronic and thermal Enthalpies -1699.196119 Eh
Sum of electronic and thermal Free Energies -1699.238675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2200 -0.0295 0.5461 1.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6954 -72.6070 -66.0395 -0.0099 4.2647 0.1637

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