GENERAL INFO

Title: TS2_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248739
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C40H45CoNO5
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -3360.92384666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9054 -3.3440 13.0988 14.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5249 -241.3801 -249.3548 -6.2912 1.5827 -7.3379

JOB |

Energies

Energy Value Units
SCF Done: -3360.92384666 Eh
Zero-point correction 0.765425 Eh
Thermal correction to Energy 0.811396 Eh
Thermal correction to Enthalpy 0.812340 Eh
Thermal correction to Gibbs Free Energy 0.690802 Eh
Sum of electronic and zero-point Energies -3360.158422 Eh
Sum of electronic and thermal Energies -3360.112451 Eh
Sum of electronic and thermal Enthalpies -3360.111506 Eh
Sum of electronic and thermal Free Energies -3360.233045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9054 -3.3440 13.0988 14.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5249 -241.3800 -249.3548 -6.2913 1.5827 -7.3379

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