GENERAL INFO

Title: /vacuum/complexes coniph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Ni 1 O 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: -627.451139314 Eh
Zero-point correction 0.034675 Eh
Thermal correction to Energy 0.041244 Eh
Thermal correction to Enthalpy 0.042188 Eh
Thermal correction to Gibbs Free Energy 0.002929 Eh
Sum of electronic and zero-point Energies -627.416464 Eh
Sum of electronic and thermal Energies -627.409895 Eh
Sum of electronic and thermal Enthalpies -627.408951 Eh
Sum of electronic and thermal Free Energies -627.448210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5380 -0.0004 0.0001 4.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7059 -38.7501 -38.7511 -0.0069 0.0006 0.0002

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