GENERAL INFO

Title: small_basis_NiCOD2_NiCOD2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C16H24Ni
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -793.490504758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0120 -0.0232 -0.0482 0.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6963 -110.7499 -110.3886 -0.3918 -0.1364 -0.0514

JOB |

Energies

Energy Value Units
SCF Done: -793.490504758 Eh
Zero-point correction 0.365853 Eh
Thermal correction to Energy 0.382187 Eh
Thermal correction to Enthalpy 0.383131 Eh
Thermal correction to Gibbs Free Energy 0.324368 Eh
Sum of electronic and zero-point Energies -793.124652 Eh
Sum of electronic and thermal Energies -793.108318 Eh
Sum of electronic and thermal Enthalpies -793.107374 Eh
Sum of electronic and thermal Free Energies -793.166137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0120 -0.0232 -0.0482 0.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6963 -110.7499 -110.3886 -0.3918 -0.1364 -0.0514

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