GENERAL INFO

Title: /vacuum/complexes ofenonipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 F 9 Ni 1 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2324.03062221 Eh
Zero-point correction 0.101031 Eh
Thermal correction to Energy 0.123136 Eh
Thermal correction to Enthalpy 0.124080 Eh
Thermal correction to Gibbs Free Energy 0.042553 Eh
Sum of electronic and zero-point Energies -2323.929591 Eh
Sum of electronic and thermal Energies -2323.907486 Eh
Sum of electronic and thermal Enthalpies -2323.906542 Eh
Sum of electronic and thermal Free Energies -2323.988070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6484 0.0004 -1.7912 4.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8566 -131.5685 -135.0448 -0.0157 -8.0644 0.0064

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