GENERAL INFO

Title: /Geom_Opt ¹Ni(COD)₂
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79472
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C16H24Ni
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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

JOB |

Energies

Energy Value Units
SCF Done: -795.153360852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.0057 0.0042 0.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4545 -110.9757 -110.2843 0.0060 0.0084 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -795.153360852 Eh
Zero-point correction 0.365542 Eh
Thermal correction to Energy 0.381914 Eh
Thermal correction to Enthalpy 0.382858 Eh
Thermal correction to Gibbs Free Energy 0.324028 Eh
Sum of electronic and zero-point Energies -794.787818 Eh
Sum of electronic and thermal Energies -794.771447 Eh
Sum of electronic and thermal Enthalpies -794.770503 Eh
Sum of electronic and thermal Free Energies -794.829333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.0057 0.0042 0.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4545 -110.9757 -110.2844 0.0060 0.0084 -0.0002

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