GENERAL INFO

Title: small_basis_B-1_NiIMes2_r
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C42H48N4Ni
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: -2017.88811766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0140 0.0414 -0.0675 0.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.2868 -256.9353 -266.3347 6.0015 0.5810 3.6104

JOB |

Energies

Energy Value Units
SCF Done: -2017.88811766 Eh
Zero-point correction 0.801790 Eh
Thermal correction to Energy 0.850442 Eh
Thermal correction to Enthalpy 0.851387 Eh
Thermal correction to Gibbs Free Energy 0.719293 Eh
Sum of electronic and zero-point Energies -2017.086328 Eh
Sum of electronic and thermal Energies -2017.037675 Eh
Sum of electronic and thermal Enthalpies -2017.036731 Eh
Sum of electronic and thermal Free Energies -2017.168824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0140 0.0414 -0.0675 0.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.2868 -256.9353 -266.3346 6.0015 0.5810 3.6104

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