GENERAL INFO

Title: /COOEt/triplet TS6_COOEt_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216988
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: -2989.18176139 Eh

Spin

S^2

S**2 before annihilation = 2.2715

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9238 -7.7243 -2.5832 8.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6269 -216.0618 -210.9761 -2.5190 -2.1174 0.5332

JOB |

Energies

Energy Value Units
SCF Done: -2989.18176139 Eh
Zero-point correction 0.557185 Eh
Thermal correction to Energy 0.595575 Eh
Thermal correction to Enthalpy 0.596520 Eh
Thermal correction to Gibbs Free Energy 0.485597 Eh
Sum of electronic and zero-point Energies -2988.624576 Eh
Sum of electronic and thermal Energies -2988.586186 Eh
Sum of electronic and thermal Enthalpies -2988.585242 Eh
Sum of electronic and thermal Free Energies -2988.696164 Eh

Spin

S^2

S**2 before annihilation = 2.2715

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9238 -7.7243 -2.5832 8.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6269 -216.0618 -210.9761 -2.5190 -2.1174 0.5332

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