GENERAL INFO

Title: /COOEt/triplet TS5_COOEt_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216985
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C27H33CoN2O6
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: -2989.13915542 Eh

Spin

S^2

S**2 before annihilation = 2.1764

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7587 -9.8950 -1.3709 10.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0720 -208.9240 -213.8087 -1.4245 0.4980 -6.0209

JOB |

Energies

Energy Value Units
SCF Done: -2989.13915542 Eh
Zero-point correction 0.557707 Eh
Thermal correction to Energy 0.595802 Eh
Thermal correction to Enthalpy 0.596746 Eh
Thermal correction to Gibbs Free Energy 0.486429 Eh
Sum of electronic and zero-point Energies -2988.581449 Eh
Sum of electronic and thermal Energies -2988.543354 Eh
Sum of electronic and thermal Enthalpies -2988.542409 Eh
Sum of electronic and thermal Free Energies -2988.652727 Eh

Spin

S^2

S**2 before annihilation = 2.1764

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7587 -9.8951 -1.3709 10.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0720 -208.9240 -213.8087 -1.4245 0.4980 -6.0209

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