GENERAL INFO

Title: /Theozyme intermediate_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216433
Program: Gaussian 16 ES64L-G16RevB.01
Author: Soysal, Esra Nur
Formula: C22H29N2O5
Calculation type: Geometry optimization Minimum
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: -1341.03966144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5209 -2.8297 -1.0415 10.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8211 -130.3833 -146.7500 -2.4841 11.2838 0.2936

JOB |

Energies

Energy Value Units
SCF Done: -1341.03966144 Eh
Zero-point correction 0.494656 Eh
Thermal correction to Energy 0.524155 Eh
Thermal correction to Enthalpy 0.525099 Eh
Thermal correction to Gibbs Free Energy 0.432291 Eh
Sum of electronic and zero-point Energies -1340.545005 Eh
Sum of electronic and thermal Energies -1340.515507 Eh
Sum of electronic and thermal Enthalpies -1340.514563 Eh
Sum of electronic and thermal Free Energies -1340.607371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5209 -2.8297 -1.0415 10.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8211 -130.3833 -146.7500 -2.4841 11.2838 0.2936

Report data Creative Commons License
This HTML file Creative Commons License