GENERAL INFO

Title: /vacuum/complexes nme3niph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 12 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: -688.598516237 Eh
Zero-point correction 0.150981 Eh
Thermal correction to Energy 0.161003 Eh
Thermal correction to Enthalpy 0.161948 Eh
Thermal correction to Gibbs Free Energy 0.115152 Eh
Sum of electronic and zero-point Energies -688.447536 Eh
Sum of electronic and thermal Energies -688.437513 Eh
Sum of electronic and thermal Enthalpies -688.436569 Eh
Sum of electronic and thermal Free Energies -688.483364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6355 -0.0001 -0.0031 2.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7067 -55.6347 -55.6371 0.0017 0.0040 -0.0005

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