GENERAL INFO

Title: /vacuum/complexes imidazolnipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 F 9 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2320.25491331 Eh
Zero-point correction 0.103242 Eh
Thermal correction to Energy 0.124936 Eh
Thermal correction to Enthalpy 0.125880 Eh
Thermal correction to Gibbs Free Energy 0.046789 Eh
Sum of electronic and zero-point Energies -2320.151672 Eh
Sum of electronic and thermal Energies -2320.129977 Eh
Sum of electronic and thermal Enthalpies -2320.129033 Eh
Sum of electronic and thermal Free Energies -2320.208124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3041 1.1212 0.0001 8.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6824 -132.6723 -141.5669 -4.4079 -0.0007 -0.0012

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