GENERAL INFO

Title: /vacuum/complexes piridinaniph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 8 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: -762.411579643 Eh
Zero-point correction 0.117618 Eh
Thermal correction to Energy 0.127087 Eh
Thermal correction to Enthalpy 0.128031 Eh
Thermal correction to Gibbs Free Energy 0.079011 Eh
Sum of electronic and zero-point Energies -762.293962 Eh
Sum of electronic and thermal Energies -762.284493 Eh
Sum of electronic and thermal Enthalpies -762.283549 Eh
Sum of electronic and thermal Free Energies -762.332569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8191 0.0020 -0.0117 2.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7699 -58.3668 -68.3105 -0.0045 -0.0023 0.0006

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