GENERAL INFO

Title: /vacuum/complexes pcl3nipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 F 9 Ni 1 P 4
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: -3816.01740612 Eh
Zero-point correction 0.036124 Eh
Thermal correction to Energy 0.058665 Eh
Thermal correction to Enthalpy 0.059609 Eh
Thermal correction to Gibbs Free Energy -0.022261 Eh
Sum of electronic and zero-point Energies -3815.981282 Eh
Sum of electronic and thermal Energies -3815.958741 Eh
Sum of electronic and thermal Enthalpies -3815.957797 Eh
Sum of electronic and thermal Free Energies -3816.039667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9484 0.0020 -0.0195 0.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2758 -155.0717 -154.9959 0.0295 0.0661 0.0081

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