GENERAL INFO

Title: /COOEt/singlet TS5_COOEt_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216996
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 1

JOB |

Energies

Energy Value Units
SCF Done: -2989.13735151 Eh

Spin

S^2

S**2 before annihilation = 0.7814

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7816 -10.8732 -2.0997 11.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9953 -209.5769 -213.3197 -0.4350 -0.5139 -6.4407

JOB |

Energies

Energy Value Units
SCF Done: -2989.13735151 Eh
Zero-point correction 0.557589 Eh
Thermal correction to Energy 0.595729 Eh
Thermal correction to Enthalpy 0.596673 Eh
Thermal correction to Gibbs Free Energy 0.487170 Eh
Sum of electronic and zero-point Energies -2988.579762 Eh
Sum of electronic and thermal Energies -2988.541622 Eh
Sum of electronic and thermal Enthalpies -2988.540678 Eh
Sum of electronic and thermal Free Energies -2988.650181 Eh

Spin

S^2

S**2 before annihilation = 0.7814

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7816 -10.8732 -2.0997 11.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9953 -209.5769 -213.3197 -0.4350 -0.5139 -6.4407

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