GENERAL INFO

Title: /vacuum/complexes nh2nipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 F 9 N 1 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2150.01954231 Eh
Zero-point correction 0.053104 Eh
Thermal correction to Energy 0.071515 Eh
Thermal correction to Enthalpy 0.072459 Eh
Thermal correction to Gibbs Free Energy 0.001888 Eh
Sum of electronic and zero-point Energies -2149.966438 Eh
Sum of electronic and thermal Energies -2149.948028 Eh
Sum of electronic and thermal Enthalpies -2149.947083 Eh
Sum of electronic and thermal Free Energies -2150.017655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0377 0.6577 -1.6657 1.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5654 -130.1822 -123.7962 0.0802 -0.2507 3.7216

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