GENERAL INFO

Title: small_basis_B-5-I_NiIMes2_IPh_2001_r2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C48H53IN4Ni
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: -2260.95413771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1387 1.3161 -4.6742 4.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.1063 -305.9039 -321.6398 7.3283 -10.1131 21.8717

JOB |

Energies

Energy Value Units
SCF Done: -2260.95413771 Eh
Zero-point correction 0.893616 Eh
Thermal correction to Energy 0.950078 Eh
Thermal correction to Enthalpy 0.951022 Eh
Thermal correction to Gibbs Free Energy 0.798256 Eh
Sum of electronic and zero-point Energies -2260.060522 Eh
Sum of electronic and thermal Energies -2260.004059 Eh
Sum of electronic and thermal Enthalpies -2260.003115 Eh
Sum of electronic and thermal Free Energies -2260.155882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1387 1.3161 -4.6742 4.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.1063 -305.9038 -321.6398 7.3282 -10.1131 21.8717

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