GENERAL INFO

Title: /vacuum/complexes shnipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2492.90503472 Eh
Zero-point correction 0.037813 Eh
Thermal correction to Energy 0.057213 Eh
Thermal correction to Enthalpy 0.058157 Eh
Thermal correction to Gibbs Free Energy -0.015715 Eh
Sum of electronic and zero-point Energies -2492.867221 Eh
Sum of electronic and thermal Energies -2492.847822 Eh
Sum of electronic and thermal Enthalpies -2492.846878 Eh
Sum of electronic and thermal Free Energies -2492.920750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0343 -0.2802 -3.2243 3.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3678 -132.8465 -138.3284 -0.0402 -0.0709 -1.1159

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