GENERAL INFO

Title: /Theozyme Theozyme_TS-9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216417
Program: Gaussian 09 EM64L-G09RevB.01
Author: Soysal, Esra Nur
Formula: C24H27F3N2O6
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1782 14.4006 6.6524 21.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.3705 -222.4626 -191.5646 -61.2955 -44.9669 -35.4239

JOB |

Energies

Energy Value Units
Zero-point correction 0.493339 Eh
Thermal correction to Energy 0.526331 Eh
Thermal correction to Enthalpy 0.527275 Eh
Thermal correction to Gibbs Free Energy 0.424918 Eh
Sum of electronic and zero-point Energies -1790.339303 Eh
Sum of electronic and thermal Energies -1790.306311 Eh
Sum of electronic and thermal Enthalpies -1790.305366 Eh
Sum of electronic and thermal Free Energies -1790.407724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1782 14.4006 6.6524 21.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.3705 -222.4626 -191.5647 -61.2955 -44.9669 -35.4239

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