GENERAL INFO

Title: TS4_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314628
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C26H35CoNO3
Calculation type: Geometry optimization TS
Method(s): UPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 3

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Generic
Eps= 16.700000
Eps(inf)= 1.625625

JOB |

Energies

Energy Value Units
SCF Done: -2672.23551949 Eh

Spin

S^2

S**2 before annihilation = 2.5004

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2533 -2.5508 -2.6384 7.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8924 -155.8692 -172.8952 -7.7387 6.2097 -5.9341

JOB |

Energies

Energy Value Units
SCF Done: -2672.23551949 Eh
Zero-point correction 0.551459 Eh
Thermal correction to Energy 0.586138 Eh
Thermal correction to Enthalpy 0.587082 Eh
Thermal correction to Gibbs Free Energy 0.487184 Eh
Sum of electronic and zero-point Energies -2671.684061 Eh
Sum of electronic and thermal Energies -2671.649382 Eh
Sum of electronic and thermal Enthalpies -2671.648437 Eh
Sum of electronic and thermal Free Energies -2671.748335 Eh

Spin

S^2

S**2 before annihilation = 2.5004

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2533 -2.5508 -2.6384 7.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8924 -155.8693 -172.8952 -7.7387 6.2097 -5.9341

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