GENERAL INFO

Title: small_basis_C-5-Cl_NiIXy2_ClPh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C44H45ClN4Ni
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: -2552.46600091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0246 -0.2842 1.3528 1.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.6101 -277.1475 -271.5737 -0.5903 3.0527 -4.8638

JOB |

Energies

Energy Value Units
SCF Done: -2552.46600091 Eh
Zero-point correction 0.784269 Eh
Thermal correction to Energy 0.832935 Eh
Thermal correction to Enthalpy 0.833879 Eh
Thermal correction to Gibbs Free Energy 0.699670 Eh
Sum of electronic and zero-point Energies -2551.681732 Eh
Sum of electronic and thermal Energies -2551.633066 Eh
Sum of electronic and thermal Enthalpies -2551.632122 Eh
Sum of electronic and thermal Free Energies -2551.766331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0246 -0.2842 1.3528 1.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.6099 -277.1474 -271.5737 -0.5904 3.0528 -4.8639

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