GENERAL INFO

Title: /vacuum/complexes ch3-alcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: -1663.26559263 Eh
Zero-point correction 0.039890 Eh
Thermal correction to Energy 0.047930 Eh
Thermal correction to Enthalpy 0.048874 Eh
Thermal correction to Gibbs Free Energy 0.005831 Eh
Sum of electronic and zero-point Energies -1663.225702 Eh
Sum of electronic and thermal Energies -1663.217662 Eh
Sum of electronic and thermal Enthalpies -1663.216718 Eh
Sum of electronic and thermal Free Energies -1663.259762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0027 1.4753 1.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9264 -74.9249 -68.3582 -0.0018 -0.0008 0.0007

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