GENERAL INFO

Title: /COOEt/singlet TS7_COOEt_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216990
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: -2989.13645060 Eh

Spin

S^2

S**2 before annihilation = 0.1224

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2687 -4.5444 -4.2885 14.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8256 -196.6942 -218.1900 -7.5614 1.6963 2.4377

JOB |

Energies

Energy Value Units
SCF Done: -2989.13645060 Eh
Zero-point correction 0.559313 Eh
Thermal correction to Energy 0.596954 Eh
Thermal correction to Enthalpy 0.597899 Eh
Thermal correction to Gibbs Free Energy 0.490103 Eh
Sum of electronic and zero-point Energies -2988.577137 Eh
Sum of electronic and thermal Energies -2988.539496 Eh
Sum of electronic and thermal Enthalpies -2988.538552 Eh
Sum of electronic and thermal Free Energies -2988.646348 Eh

Spin

S^2

S**2 before annihilation = 0.1224

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2687 -4.5444 -4.2885 14.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8256 -196.6942 -218.1900 -7.5614 1.6963 2.4377

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