GENERAL INFO

Title: /vacuum/complexes pme3gacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cl 3 Ga 1 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: -1843.97518376 Eh
Zero-point correction 0.118828 Eh
Thermal correction to Energy 0.133101 Eh
Thermal correction to Enthalpy 0.134045 Eh
Thermal correction to Gibbs Free Energy 0.075043 Eh
Sum of electronic and zero-point Energies -1843.856356 Eh
Sum of electronic and thermal Energies -1843.842082 Eh
Sum of electronic and thermal Enthalpies -1843.841138 Eh
Sum of electronic and thermal Free Energies -1843.900140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8915 0.0027 0.0069 8.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3061 -89.1175 -89.1162 0.0083 0.0097 -0.0003

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