GENERAL INFO

Title: /vacuum/complexes scnnipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15871
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2585.16645676 Eh
Zero-point correction 0.038875 Eh
Thermal correction to Energy 0.058070 Eh
Thermal correction to Enthalpy 0.059014 Eh
Thermal correction to Gibbs Free Energy -0.013403 Eh
Sum of electronic and zero-point Energies -2585.127581 Eh
Sum of electronic and thermal Energies -2585.108387 Eh
Sum of electronic and thermal Enthalpies -2585.107442 Eh
Sum of electronic and thermal Free Energies -2585.179860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3851 -0.5779 0.0000 6.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3771 -141.2056 -141.5728 -3.3303 0.0000 0.0000

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