GENERAL INFO

Title: NiCOD
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mateo, Ana
Formula: C16H24Ni
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -793.391945770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 0.0075 0.0111 0.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8259 -111.3130 -111.1216 0.1076 0.1730 -0.0657

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Energies

Energy Value Units
SCF Done: -793.391945770 Eh
Zero-point correction 0.366473 Eh
Thermal correction to Energy 0.382673 Eh
Thermal correction to Enthalpy 0.383617 Eh
Thermal correction to Gibbs Free Energy 0.325153 Eh
Sum of electronic and zero-point Energies -793.025473 Eh
Sum of electronic and thermal Energies -793.009273 Eh
Sum of electronic and thermal Enthalpies -793.008329 Eh
Sum of electronic and thermal Free Energies -793.066793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 0.0075 0.0111 0.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8259 -111.3130 -111.1216 0.1076 0.1730 -0.0657

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