GENERAL INFO

Title: /Theozyme Theozyme_TS-7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216421
Program: Gaussian 09 EM64L-G09RevB.01
Author: Soysal, Esra Nur
Formula: C28H33N2O4
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

Energy Value Units
SCF Done: -1496.77931112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0985 4.3579 -4.3952 10.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3402 -162.5602 -187.9055 -1.2197 11.6664 -9.8758

JOB |

Energies

Energy Value Units
Zero-point correction 0.567676 Eh
Thermal correction to Energy 0.599401 Eh
Thermal correction to Enthalpy 0.600345 Eh
Thermal correction to Gibbs Free Energy 0.500087 Eh
Sum of electronic and zero-point Energies -1496.211737 Eh
Sum of electronic and thermal Energies -1496.180012 Eh
Sum of electronic and thermal Enthalpies -1496.179068 Eh
Sum of electronic and thermal Free Energies -1496.279326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0985 4.3579 -4.3952 10.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3402 -162.5602 -187.9055 -1.2197 11.6664 -9.8758

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