GENERAL INFO

Title: /vacuum/complexes omeniph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 Ni 1 O 1 P 1
Calculation type: Single point TS
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: -629.267784404 Eh
Zero-point correction 0.065658 Eh
Thermal correction to Energy 0.073255 Eh
Thermal correction to Enthalpy 0.074200 Eh
Thermal correction to Gibbs Free Energy 0.032530 Eh
Sum of electronic and zero-point Energies -629.202126 Eh
Sum of electronic and thermal Energies -629.194529 Eh
Sum of electronic and thermal Enthalpies -629.193585 Eh
Sum of electronic and thermal Free Energies -629.235254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3588 1.3235 0.0000 2.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7154 -50.0055 -49.4878 -2.4401 0.0017 0.0002

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