GENERAL INFO

Title: /vacuum/complexes cnniph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: -607.012820853 Eh
Zero-point correction 0.033634 Eh
Thermal correction to Energy 0.040088 Eh
Thermal correction to Enthalpy 0.041032 Eh
Thermal correction to Gibbs Free Energy 0.003185 Eh
Sum of electronic and zero-point Energies -606.979187 Eh
Sum of electronic and thermal Energies -606.972733 Eh
Sum of electronic and thermal Enthalpies -606.971788 Eh
Sum of electronic and thermal Free Energies -607.009635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3592 -3.3613 -6.8292 7.9688

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6078 -51.3774 -68.4480 3.8299 7.7812 -11.0879

Report data Creative Commons License
This HTML file Creative Commons License