GENERAL INFO

Title: small_basis_TS-B-2x-3x-Cl_NiIMes_e2PhCl_1_scanCCl_s9ts
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C27H29ClN2Ni
Calculation type: Geometry optimization TS
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: -1785.45272755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3925 -1.8217 4.9831 7.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8718 -172.1359 -175.9449 9.2760 -7.7200 -4.6566

JOB |

Energies

Energy Value Units
SCF Done: -1785.45272755 Eh
Zero-point correction 0.490653 Eh
Thermal correction to Energy 0.522456 Eh
Thermal correction to Enthalpy 0.523400 Eh
Thermal correction to Gibbs Free Energy 0.425564 Eh
Sum of electronic and zero-point Energies -1784.962074 Eh
Sum of electronic and thermal Energies -1784.930271 Eh
Sum of electronic and thermal Enthalpies -1784.929327 Eh
Sum of electronic and thermal Free Energies -1785.027164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3925 -1.8217 4.9831 7.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8718 -172.1360 -175.9449 9.2760 -7.7200 -4.6566

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