GENERAL INFO

Title: small_basis_TS-C-5-6-Cl_NiIXy2_ClPh_spt_ossts
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C44H45ClN4Ni
Calculation type: Geometry optimization TS
Method(s): UB3LYP - 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: -2552.45397196 Eh

Spin

S^2

S**2 before annihilation = 0.3360

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0713 1.5265 -5.3408 5.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.2219 -280.9909 -288.1681 2.4692 -12.3728 15.0640

JOB |

Energies

Energy Value Units
SCF Done: -2552.45397196 Eh
Zero-point correction 0.782295 Eh
Thermal correction to Energy 0.831022 Eh
Thermal correction to Enthalpy 0.831966 Eh
Thermal correction to Gibbs Free Energy 0.698919 Eh
Sum of electronic and zero-point Energies -2551.671677 Eh
Sum of electronic and thermal Energies -2551.622950 Eh
Sum of electronic and thermal Enthalpies -2551.622006 Eh
Sum of electronic and thermal Free Energies -2551.755053 Eh

Spin

S^2

S**2 before annihilation = 0.3360

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0713 1.5265 -5.3408 5.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.2219 -280.9908 -288.1681 2.4691 -12.3728 15.0640

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