GENERAL INFO

Title: /Me/triplet TS3_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216954
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C25H31CoN2O4
Calculation type: Geometry optimization TS
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -2761.62704054 Eh

Spin

S^2

S**2 before annihilation = 2.1649

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1569 3.5095 -3.6917 10.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6819 -194.4357 -182.7294 -9.0198 2.4526 -3.9297

JOB |

Energies

Energy Value Units
SCF Done: -2761.62704054 Eh
Zero-point correction 0.513533 Eh
Thermal correction to Energy 0.547670 Eh
Thermal correction to Enthalpy 0.548614 Eh
Thermal correction to Gibbs Free Energy 0.448549 Eh
Sum of electronic and zero-point Energies -2761.113507 Eh
Sum of electronic and thermal Energies -2761.079371 Eh
Sum of electronic and thermal Enthalpies -2761.078426 Eh
Sum of electronic and thermal Free Energies -2761.178492 Eh

Spin

S^2

S**2 before annihilation = 2.1649

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1569 3.5095 -3.6917 10.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6819 -194.4357 -182.7294 -9.0198 2.4526 -3.9297

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