GENERAL INFO

Title: small_basis_NiCODITMe_NiITMeCOD
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C15H24N2Ni
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: -864.894348417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2171 -1.6294 5.0952 5.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2933 -102.5064 -104.3274 1.9174 12.1576 -4.7752

JOB |

Energies

Energy Value Units
SCF Done: -864.894348417 Eh
Zero-point correction 0.366638 Eh
Thermal correction to Energy 0.386839 Eh
Thermal correction to Enthalpy 0.387783 Eh
Thermal correction to Gibbs Free Energy 0.318256 Eh
Sum of electronic and zero-point Energies -864.527710 Eh
Sum of electronic and thermal Energies -864.507510 Eh
Sum of electronic and thermal Enthalpies -864.506566 Eh
Sum of electronic and thermal Free Energies -864.576093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2171 -1.6294 5.0952 5.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2933 -102.5064 -104.3274 1.9174 12.1576 -4.7752

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