GENERAL INFO

Title: small_basis_A-5-I_NiITMe2IPh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C20H29IN4Ni
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: -1179.39175512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1981 -0.1788 -3.0794 4.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6842 -126.6781 -166.7864 -17.0828 -15.1951 -14.9178

JOB |

Energies

Energy Value Units
SCF Done: -1179.39175512 Eh
Zero-point correction 0.461689 Eh
Thermal correction to Energy 0.493108 Eh
Thermal correction to Enthalpy 0.494052 Eh
Thermal correction to Gibbs Free Energy 0.394846 Eh
Sum of electronic and zero-point Energies -1178.930066 Eh
Sum of electronic and thermal Energies -1178.898647 Eh
Sum of electronic and thermal Enthalpies -1178.897703 Eh
Sum of electronic and thermal Free Energies -1178.996909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1981 -0.1788 -3.0794 4.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6842 -126.6781 -166.7864 -17.0829 -15.1951 -14.9178

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