GENERAL INFO

Title: /vacuum/complexes pf3gacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 F 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: -2023.80079502 Eh
Zero-point correction 0.013089 Eh
Thermal correction to Energy 0.024929 Eh
Thermal correction to Enthalpy 0.025873 Eh
Thermal correction to Gibbs Free Energy -0.029843 Eh
Sum of electronic and zero-point Energies -2023.787706 Eh
Sum of electronic and thermal Energies -2023.775866 Eh
Sum of electronic and thermal Enthalpies -2023.774922 Eh
Sum of electronic and thermal Free Energies -2023.830638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4410 -0.0013 -0.0001 1.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0956 -82.8551 -82.8548 -0.0080 0.0001 -0.0001

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