GENERAL INFO

Title: /vacuum/complexes ncsnipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 F 9 N 1 Ni 1 P 3 S 1
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: -2585.17180264 Eh
Zero-point correction 0.039352 Eh
Thermal correction to Energy 0.059308 Eh
Thermal correction to Enthalpy 0.060252 Eh
Thermal correction to Gibbs Free Energy -0.015662 Eh
Sum of electronic and zero-point Energies -2585.132451 Eh
Sum of electronic and thermal Energies -2585.112495 Eh
Sum of electronic and thermal Enthalpies -2585.111551 Eh
Sum of electronic and thermal Free Energies -2585.187465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6448 0.0038 -0.0097 7.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0226 -141.8028 -141.7731 -0.0098 0.0526 0.0080

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