GENERAL INFO

Title: small_basis_D-2-Cl_NiIPhen2_eta2_PhCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C36H29ClN4Ni
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: -2237.90332088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2774 1.9816 3.4224 12.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.6940 -224.3258 -221.2117 -27.9855 -20.7676 -8.5942

JOB |

Energies

Energy Value Units
SCF Done: -2237.90332088 Eh
Zero-point correction 0.560636 Eh
Thermal correction to Energy 0.596059 Eh
Thermal correction to Enthalpy 0.597003 Eh
Thermal correction to Gibbs Free Energy 0.492327 Eh
Sum of electronic and zero-point Energies -2237.342685 Eh
Sum of electronic and thermal Energies -2237.307262 Eh
Sum of electronic and thermal Enthalpies -2237.306318 Eh
Sum of electronic and thermal Free Energies -2237.410994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2774 1.9817 3.4224 12.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.6940 -224.3259 -221.2117 -27.9855 -20.7676 -8.5943

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