GENERAL INFO

Title: /vacuum/complexes ph3alcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 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: -1966.40271072 Eh
Zero-point correction 0.032399 Eh
Thermal correction to Energy 0.041191 Eh
Thermal correction to Enthalpy 0.042135 Eh
Thermal correction to Gibbs Free Energy -0.003264 Eh
Sum of electronic and zero-point Energies -1966.370311 Eh
Sum of electronic and thermal Energies -1966.361519 Eh
Sum of electronic and thermal Enthalpies -1966.360575 Eh
Sum of electronic and thermal Free Energies -1966.405974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1097 -0.0060 0.0210 6.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8141 -71.4365 -71.4346 0.0188 -0.0619 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License