GENERAL INFO

Title: /Theozyme Theozyme_TS-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216423
Program: Gaussian 09 EM64L-G09RevB.01
Author: Soysal, Esra Nur
Formula: C23H29N2O6
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: 1 1

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1709 -0.2384 -2.4637 12.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3388 -147.5373 -133.6408 10.3824 6.2756 0.3440

JOB |

Energies

Energy Value Units
Zero-point correction 0.500634 Eh
Thermal correction to Energy 0.531027 Eh
Thermal correction to Enthalpy 0.531971 Eh
Thermal correction to Gibbs Free Energy 0.435874 Eh
Sum of electronic and zero-point Energies -1453.795227 Eh
Sum of electronic and thermal Energies -1453.764834 Eh
Sum of electronic and thermal Enthalpies -1453.763890 Eh
Sum of electronic and thermal Free Energies -1453.859987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1709 -0.2384 -2.4637 12.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3388 -147.5373 -133.6408 10.3824 6.2756 0.3440

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