GENERAL INFO

Title: small_basis_B-3-Br_cis-NiBrPhIMes2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C48H53BrN4Ni
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: -2262.77718946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6340 -8.2459 -1.2717 13.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.1580 -283.5532 -297.9992 -33.1152 17.9382 6.6235

JOB |

Energies

Energy Value Units
SCF Done: -2262.77718946 Eh
Zero-point correction 0.898120 Eh
Thermal correction to Energy 0.952767 Eh
Thermal correction to Enthalpy 0.953711 Eh
Thermal correction to Gibbs Free Energy 0.811820 Eh
Sum of electronic and zero-point Energies -2261.879070 Eh
Sum of electronic and thermal Energies -2261.824422 Eh
Sum of electronic and thermal Enthalpies -2261.823478 Eh
Sum of electronic and thermal Free Energies -2261.965369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6340 -8.2459 -1.2717 13.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.1581 -283.5533 -297.9992 -33.1152 17.9382 6.6235

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