GENERAL INFO

Title: /vacuum/complexes ch3-nipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 F 9 Ni 1 P 3
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2133.97716676 Eh
Zero-point correction 0.064386 Eh
Thermal correction to Energy 0.083575 Eh
Thermal correction to Enthalpy 0.084519 Eh
Thermal correction to Gibbs Free Energy 0.011813 Eh
Sum of electronic and zero-point Energies -2133.912781 Eh
Sum of electronic and thermal Energies -2133.893592 Eh
Sum of electronic and thermal Enthalpies -2133.892648 Eh
Sum of electronic and thermal Free Energies -2133.965353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 0.0108 -0.7720 0.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9626 -131.6250 -122.6318 -0.0385 -0.1013 -0.1245

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