GENERAL INFO

Title: /Me/triplet TS6_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216956
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: -2761.70539239 Eh

Spin

S^2

S**2 before annihilation = 2.2452

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8549 -6.4458 -1.0199 6.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2881 -192.9701 -188.5078 -5.2655 7.2276 0.9242

JOB |

Energies

Energy Value Units
SCF Done: -2761.70539239 Eh
Zero-point correction 0.513342 Eh
Thermal correction to Energy 0.547631 Eh
Thermal correction to Enthalpy 0.548575 Eh
Thermal correction to Gibbs Free Energy 0.448003 Eh
Sum of electronic and zero-point Energies -2761.192050 Eh
Sum of electronic and thermal Energies -2761.157761 Eh
Sum of electronic and thermal Enthalpies -2761.156817 Eh
Sum of electronic and thermal Free Energies -2761.257390 Eh

Spin

S^2

S**2 before annihilation = 2.2452

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8549 -6.4458 -1.0199 6.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2881 -192.9700 -188.5078 -5.2655 7.2276 0.9242

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