GENERAL INFO

Title: /vacuum/complexes ohniph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 4 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: -589.964725335 Eh
Zero-point correction 0.037739 Eh
Thermal correction to Energy 0.043834 Eh
Thermal correction to Enthalpy 0.044778 Eh
Thermal correction to Gibbs Free Energy 0.008311 Eh
Sum of electronic and zero-point Energies -589.926986 Eh
Sum of electronic and thermal Energies -589.920891 Eh
Sum of electronic and thermal Enthalpies -589.919947 Eh
Sum of electronic and thermal Free Energies -589.956414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8644 1.0726 0.0001 4.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3159 -41.0014 -43.3755 -3.9348 0.0010 -0.0002

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