GENERAL INFO

Title: /COOEt/triplet TS7_COOEt_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216982
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: -2989.13547367 Eh

Spin

S^2

S**2 before annihilation = 2.4666

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3844 -3.9181 -5.8680 13.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1835 -195.9756 -222.2456 -8.1432 5.7108 3.2443

JOB |

Energies

Energy Value Units
SCF Done: -2989.13547367 Eh
Zero-point correction 0.557407 Eh
Thermal correction to Energy 0.595782 Eh
Thermal correction to Enthalpy 0.596727 Eh
Thermal correction to Gibbs Free Energy 0.485615 Eh
Sum of electronic and zero-point Energies -2988.578066 Eh
Sum of electronic and thermal Energies -2988.539691 Eh
Sum of electronic and thermal Enthalpies -2988.538747 Eh
Sum of electronic and thermal Free Energies -2988.649858 Eh

Spin

S^2

S**2 before annihilation = 2.4666

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3844 -3.9181 -5.8680 13.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1835 -195.9756 -222.2456 -8.1432 5.7108 3.2443

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