GENERAL INFO

Title: small_basis_TS-B-5-6-Br_NiIMes2_BrPh_t_sp_scanCBr_s27_t_ts
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C48H53BrN4Ni
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: -2262.72968229 Eh

Spin

S^2

S**2 before annihilation = 0.2716

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 1.2411 -5.9721 6.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.7217 -296.3418 -319.6910 2.9703 9.5633 4.7215

JOB |

Energies

Energy Value Units
SCF Done: -2262.72968229 Eh
Zero-point correction 0.893294 Eh
Thermal correction to Energy 0.949003 Eh
Thermal correction to Enthalpy 0.949947 Eh
Thermal correction to Gibbs Free Energy 0.801042 Eh
Sum of electronic and zero-point Energies -2261.836388 Eh
Sum of electronic and thermal Energies -2261.780679 Eh
Sum of electronic and thermal Enthalpies -2261.779735 Eh
Sum of electronic and thermal Free Energies -2261.928641 Eh

Spin

S^2

S**2 before annihilation = 0.2716

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 1.2411 -5.9721 6.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.7218 -296.3419 -319.6911 2.9703 9.5633 4.7215

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