GENERAL INFO

Title: /Theozyme Theozyme_TS-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216430
Program: Gaussian 16 ES64L-G16RevB.01
Author: Soysal, Esra Nur
Formula: C22H29N2O5
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: -1340.98964424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4220 -1.0917 -2.7401 14.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0938 -127.7773 -165.9415 24.6906 3.6457 -11.0875

JOB |

Energies

Energy Value Units
SCF Done: -1340.98964424 Eh
Zero-point correction 0.489198 Eh
Thermal correction to Energy 0.518248 Eh
Thermal correction to Enthalpy 0.519192 Eh
Thermal correction to Gibbs Free Energy 0.429630 Eh
Sum of electronic and zero-point Energies -1340.500446 Eh
Sum of electronic and thermal Energies -1340.471396 Eh
Sum of electronic and thermal Enthalpies -1340.470452 Eh
Sum of electronic and thermal Free Energies -1340.560014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4220 -1.0917 -2.7401 14.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0938 -127.7773 -165.9415 24.6906 3.6457 -11.0875

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