GENERAL INFO

Title: /vacuum/complexes nchnipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 1 F 9 N 1 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: -2187.43892138 Eh
Zero-point correction 0.048009 Eh
Thermal correction to Energy 0.067844 Eh
Thermal correction to Enthalpy 0.068788 Eh
Thermal correction to Gibbs Free Energy -0.007307 Eh
Sum of electronic and zero-point Energies -2187.390912 Eh
Sum of electronic and thermal Energies -2187.371077 Eh
Sum of electronic and thermal Enthalpies -2187.370133 Eh
Sum of electronic and thermal Free Energies -2187.446228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 -0.0191 5.9507 5.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6123 -119.5673 -86.3009 0.0124 -0.0370 -0.0901

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