GENERAL INFO

Title: small_basis_D-5-Cl_NiIPhen2_ClPh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13184
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: -2237.88504362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0283 0.1573 -0.2825 0.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9092 -228.7279 -207.4551 -14.4571 -5.1941 -5.0757

JOB |

Energies

Energy Value Units
SCF Done: -2237.88504362 Eh
Zero-point correction 0.560844 Eh
Thermal correction to Energy 0.597176 Eh
Thermal correction to Enthalpy 0.598120 Eh
Thermal correction to Gibbs Free Energy 0.486151 Eh
Sum of electronic and zero-point Energies -2237.324200 Eh
Sum of electronic and thermal Energies -2237.287868 Eh
Sum of electronic and thermal Enthalpies -2237.286924 Eh
Sum of electronic and thermal Free Energies -2237.398892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0283 0.1573 -0.2825 0.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9091 -228.7279 -207.4551 -14.4572 -5.1941 -5.0757

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