GENERAL INFO

Title: small_basis_B-3x-Cl_NiClPhIMes_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13198
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: -1785.53293647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3265 -7.3481 7.1741 12.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1546 -176.3412 -175.2196 16.6093 -0.1476 -6.6305

JOB |

Energies

Energy Value Units
SCF Done: -1785.53293647 Eh
Zero-point correction 0.494736 Eh
Thermal correction to Energy 0.526079 Eh
Thermal correction to Enthalpy 0.527023 Eh
Thermal correction to Gibbs Free Energy 0.431405 Eh
Sum of electronic and zero-point Energies -1785.038201 Eh
Sum of electronic and thermal Energies -1785.006858 Eh
Sum of electronic and thermal Enthalpies -1785.005914 Eh
Sum of electronic and thermal Free Energies -1785.101532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3265 -7.3481 7.1741 12.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1546 -176.3412 -175.2196 16.6093 -0.1476 -6.6306

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