GENERAL INFO

Title: /vacuum/complexes pcl3gacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 6 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: -3104.81812128 Eh
Zero-point correction 0.009462 Eh
Thermal correction to Energy 0.022392 Eh
Thermal correction to Enthalpy 0.023336 Eh
Thermal correction to Gibbs Free Energy -0.035380 Eh
Sum of electronic and zero-point Energies -3104.808659 Eh
Sum of electronic and thermal Energies -3104.795729 Eh
Sum of electronic and thermal Enthalpies -3104.794785 Eh
Sum of electronic and thermal Free Energies -3104.853501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5190 0.0085 -0.0001 3.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4848 -104.6984 -104.6984 0.0229 0.0003 0.0000

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