GENERAL INFO

Title: /vacuum/complexes nh3niph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 6 N 1 Ni 1 P 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: -570.671446204 Eh
Zero-point correction 0.065370 Eh
Thermal correction to Energy 0.072032 Eh
Thermal correction to Enthalpy 0.072976 Eh
Thermal correction to Gibbs Free Energy 0.034443 Eh
Sum of electronic and zero-point Energies -570.606076 Eh
Sum of electronic and thermal Energies -570.599414 Eh
Sum of electronic and thermal Enthalpies -570.598470 Eh
Sum of electronic and thermal Free Energies -570.637003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8369 -0.0022 0.0056 2.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1989 -37.0733 -37.0766 -0.0036 0.0064 0.0002

Report data Creative Commons License
This HTML file Creative Commons License