GENERAL INFO

Title: /vacuum/complexes pme3niph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 12 Ni 1 P 2
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: -975.227882190 Eh
Zero-point correction 0.141471 Eh
Thermal correction to Energy 0.153515 Eh
Thermal correction to Enthalpy 0.154460 Eh
Thermal correction to Gibbs Free Energy 0.101878 Eh
Sum of electronic and zero-point Energies -975.086411 Eh
Sum of electronic and thermal Energies -975.074367 Eh
Sum of electronic and thermal Enthalpies -975.073423 Eh
Sum of electronic and thermal Free Energies -975.126004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4869 -0.0126 0.0049 1.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1847 -63.0422 -63.0421 0.0196 -0.0072 0.0013

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