GENERAL INFO

Title: small_basis_NiCODIMes_B-1x_NiIMesCOD
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C29H36N2Ni
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: -1405.67243881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9447 -1.6673 3.6020 4.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1790 -182.1512 -185.7925 9.5530 2.3251 -1.3022

JOB |

Energies

Energy Value Units
SCF Done: -1405.67243881 Eh
Zero-point correction 0.581562 Eh
Thermal correction to Energy 0.614882 Eh
Thermal correction to Enthalpy 0.615826 Eh
Thermal correction to Gibbs Free Energy 0.516465 Eh
Sum of electronic and zero-point Energies -1405.090877 Eh
Sum of electronic and thermal Energies -1405.057557 Eh
Sum of electronic and thermal Enthalpies -1405.056612 Eh
Sum of electronic and thermal Free Energies -1405.155974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9447 -1.6673 3.6020 4.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1790 -182.1512 -185.7925 9.5530 2.3251 -1.3022

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