GENERAL INFO

Title: /vacuum/complexes nh2niph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 5 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.077316503 Eh
Zero-point correction 0.049140 Eh
Thermal correction to Energy 0.055743 Eh
Thermal correction to Enthalpy 0.056687 Eh
Thermal correction to Gibbs Free Energy 0.018256 Eh
Sum of electronic and zero-point Energies -570.028177 Eh
Sum of electronic and thermal Energies -570.021574 Eh
Sum of electronic and thermal Enthalpies -570.020630 Eh
Sum of electronic and thermal Free Energies -570.059060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1873 0.0002 -0.7938 3.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0210 -42.1364 -46.6422 0.0001 3.0696 0.0002

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