GENERAL INFO

Title: TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216327
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C40H45CoNO5
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 353.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3363.52028021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0292 4.1020 -3.8353 9.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5922 -250.7203 -251.2170 8.0822 1.6449 6.2699

JOB |

Energies

Energy Value Units
SCF Done: -3363.52028021 Eh
Zero-point correction 0.760076 Eh
Thermal correction to Energy 0.824699 Eh
Thermal correction to Enthalpy 0.825817 Eh
Thermal correction to Gibbs Free Energy 0.656966 Eh
Sum of electronic and zero-point Energies -3362.760204 Eh
Sum of electronic and thermal Energies -3362.695581 Eh
Sum of electronic and thermal Enthalpies -3362.694463 Eh
Sum of electronic and thermal Free Energies -3362.863314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0291 4.1019 -3.8353 9.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5923 -250.7203 -251.2169 8.0822 1.6449 6.2699

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