GENERAL INFO

Title: /vacuum/complexes h2nipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 F 9 Ni 1 P 3
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: -2095.16802369 Eh
Zero-point correction 0.046966 Eh
Thermal correction to Energy 0.064082 Eh
Thermal correction to Enthalpy 0.065027 Eh
Thermal correction to Gibbs Free Energy -0.001907 Eh
Sum of electronic and zero-point Energies -2095.121058 Eh
Sum of electronic and thermal Energies -2095.103941 Eh
Sum of electronic and thermal Enthalpies -2095.102997 Eh
Sum of electronic and thermal Free Energies -2095.169931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0189 0.0053 1.9206 1.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9943 -107.3370 -97.8858 0.0356 -0.1083 -0.0447

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