GENERAL INFO

Title: /Theozyme Theozyme_TS-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216429
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: -1340.98987110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9061 1.5575 -6.2879 12.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1837 -134.3305 -162.0928 25.0737 -26.8275 9.4128

JOB |

Energies

Energy Value Units
SCF Done: -1340.98987110 Eh
Zero-point correction 0.489496 Eh
Thermal correction to Energy 0.518432 Eh
Thermal correction to Enthalpy 0.519377 Eh
Thermal correction to Gibbs Free Energy 0.428653 Eh
Sum of electronic and zero-point Energies -1340.500375 Eh
Sum of electronic and thermal Energies -1340.471439 Eh
Sum of electronic and thermal Enthalpies -1340.470495 Eh
Sum of electronic and thermal Free Energies -1340.561218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9061 1.5575 -6.2879 12.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1837 -134.3305 -162.0928 25.0737 -26.8275 9.4128

Report data Creative Commons License
This HTML file Creative Commons License