GENERAL INFO

Title: small_basis_B-4-Cl_NiClPhIMes2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C48H53ClN4Ni
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: -2709.83537734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4074 0.9687 -3.0874 3.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9464 -299.4365 -328.6899 4.3246 -3.5024 14.2394

JOB |

Energies

Energy Value Units
SCF Done: -2709.83537734 Eh
Zero-point correction 0.897045 Eh
Thermal correction to Energy 0.952379 Eh
Thermal correction to Enthalpy 0.953323 Eh
Thermal correction to Gibbs Free Energy 0.807832 Eh
Sum of electronic and zero-point Energies -2708.938333 Eh
Sum of electronic and thermal Energies -2708.882999 Eh
Sum of electronic and thermal Enthalpies -2708.882055 Eh
Sum of electronic and thermal Free Energies -2709.027545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4074 0.9687 -3.0874 3.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9463 -299.4365 -328.6898 4.3246 -3.5024 14.2394

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