GENERAL INFO

Title: /vacuum/complexes h2snipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2493.39555561 Eh
Zero-point correction 0.048621 Eh
Thermal correction to Energy 0.068296 Eh
Thermal correction to Enthalpy 0.069240 Eh
Thermal correction to Gibbs Free Energy -0.004822 Eh
Sum of electronic and zero-point Energies -2493.346934 Eh
Sum of electronic and thermal Energies -2493.327260 Eh
Sum of electronic and thermal Enthalpies -2493.326316 Eh
Sum of electronic and thermal Free Energies -2493.400378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0583 0.5757 3.5923 3.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9681 -120.4853 -106.8596 0.2740 -3.9807 2.1899

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