GENERAL INFO

Title: /vacuum/complexes pme3alcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Al 1 Cl 3 P 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2084.39652215 Eh
Zero-point correction 0.120261 Eh
Thermal correction to Energy 0.133811 Eh
Thermal correction to Enthalpy 0.134756 Eh
Thermal correction to Gibbs Free Energy 0.078243 Eh
Sum of electronic and zero-point Energies -2084.276261 Eh
Sum of electronic and thermal Energies -2084.262711 Eh
Sum of electronic and thermal Enthalpies -2084.261767 Eh
Sum of electronic and thermal Free Energies -2084.318279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0907 0.0022 0.0095 8.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1238 -89.3479 -89.3460 0.0037 0.0197 -0.0047

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