GENERAL INFO

Title: /vacuum/complexes snipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: F 9 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2492.21113917 Eh
Zero-point correction 0.027999 Eh
Thermal correction to Energy 0.045345 Eh
Thermal correction to Enthalpy 0.046289 Eh
Thermal correction to Gibbs Free Energy -0.020799 Eh
Sum of electronic and zero-point Energies -2492.183140 Eh
Sum of electronic and thermal Energies -2492.165795 Eh
Sum of electronic and thermal Enthalpies -2492.164850 Eh
Sum of electronic and thermal Free Energies -2492.231938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1254 0.0690 -6.7130 6.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1881 -154.0403 -160.5877 -0.0177 0.3606 0.2093

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