GENERAL INFO

Title: /Theozyme Theozyme_TS-8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216419
Program: Gaussian 09 EM64L-G09RevB.01
Author: Soysal, Esra Nur
Formula: C23H28N2O6
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
11.4351 6.8812 3.4236 13.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3466 -167.0197 -193.1059 -26.0376 -28.2282 -24.8325

JOB |

Energies

Energy Value Units
Zero-point correction 0.488242 Eh
Thermal correction to Energy 0.517876 Eh
Thermal correction to Enthalpy 0.518821 Eh
Thermal correction to Gibbs Free Energy 0.426512 Eh
Sum of electronic and zero-point Energies -1453.356548 Eh
Sum of electronic and thermal Energies -1453.326913 Eh
Sum of electronic and thermal Enthalpies -1453.325968 Eh
Sum of electronic and thermal Free Energies -1453.418277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4351 6.8812 3.4236 13.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3466 -167.0197 -193.1059 -26.0376 -28.2282 -24.8325

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