GENERAL INFO

Title: /vacuum/complexes imidazolniph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 7 N 2 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: -740.340652566 Eh
Zero-point correction 0.100029 Eh
Thermal correction to Energy 0.108889 Eh
Thermal correction to Enthalpy 0.109833 Eh
Thermal correction to Gibbs Free Energy 0.063851 Eh
Sum of electronic and zero-point Energies -740.240624 Eh
Sum of electronic and thermal Energies -740.231764 Eh
Sum of electronic and thermal Enthalpies -740.230819 Eh
Sum of electronic and thermal Free Energies -740.276802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4161 -1.1614 -0.0165 5.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6034 -52.4217 -62.7693 4.2672 -0.0035 0.0044

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