GENERAL INFO

Title: small_basis_B-2x-Cl_NiIMes_e2PhCl_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C27H29ClN2Ni
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: -1785.46267268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3377 -1.0299 5.1564 6.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5806 -175.6220 -184.0589 8.4823 -5.4589 -1.5721

JOB |

Energies

Energy Value Units
SCF Done: -1785.46267268 Eh
Zero-point correction 0.491240 Eh
Thermal correction to Energy 0.523520 Eh
Thermal correction to Enthalpy 0.524465 Eh
Thermal correction to Gibbs Free Energy 0.424717 Eh
Sum of electronic and zero-point Energies -1784.971433 Eh
Sum of electronic and thermal Energies -1784.939152 Eh
Sum of electronic and thermal Enthalpies -1784.938208 Eh
Sum of electronic and thermal Free Energies -1785.037956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3377 -1.0299 5.1564 6.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5806 -175.6219 -184.0589 8.4823 -5.4589 -1.5721

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