GENERAL INFO

Title: TS1_prime_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248743
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: -3360.93918104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7819 9.8614 -6.1955 14.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2306 -237.7216 -255.1904 3.5992 -9.7875 -0.3527

JOB |

Energies

Energy Value Units
SCF Done: -3360.93918104 Eh
Zero-point correction 0.763932 Eh
Thermal correction to Energy 0.810873 Eh
Thermal correction to Enthalpy 0.811818 Eh
Thermal correction to Gibbs Free Energy 0.686495 Eh
Sum of electronic and zero-point Energies -3360.175249 Eh
Sum of electronic and thermal Energies -3360.128308 Eh
Sum of electronic and thermal Enthalpies -3360.127363 Eh
Sum of electronic and thermal Free Energies -3360.252686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7819 9.8614 -6.1955 14.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2306 -237.7217 -255.1904 3.5992 -9.7875 -0.3527

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