GENERAL INFO

Title: /Me/singlet TS2_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216973
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C21H28CoNO4
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE
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: -2553.04178719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4645 7.0161 -1.4811 9.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7416 -157.9505 -153.9854 -6.0723 -4.6183 5.1207

JOB |

Energies

Energy Value Units
SCF Done: -2553.04178719 Eh
Zero-point correction 0.447002 Eh
Thermal correction to Energy 0.476939 Eh
Thermal correction to Enthalpy 0.477883 Eh
Thermal correction to Gibbs Free Energy 0.388336 Eh
Sum of electronic and zero-point Energies -2552.594785 Eh
Sum of electronic and thermal Energies -2552.564849 Eh
Sum of electronic and thermal Enthalpies -2552.563904 Eh
Sum of electronic and thermal Free Energies -2552.653451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4645 7.0161 -1.4811 9.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7415 -157.9505 -153.9854 -6.0723 -4.6183 5.1207

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