GENERAL INFO

Title: /Theozyme intermediate_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216431
Program: Gaussian 16 ES64L-G16RevC.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: -1341.03949203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3274 -3.0263 -1.0832 11.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2695 -131.3932 -152.1547 15.1487 8.7530 -6.5466

JOB |

Energies

Energy Value Units
SCF Done: -1341.03949203 Eh
Zero-point correction 0.494255 Eh
Thermal correction to Energy 0.524004 Eh
Thermal correction to Enthalpy 0.524948 Eh
Thermal correction to Gibbs Free Energy 0.429652 Eh
Sum of electronic and zero-point Energies -1340.545237 Eh
Sum of electronic and thermal Energies -1340.515488 Eh
Sum of electronic and thermal Enthalpies -1340.514544 Eh
Sum of electronic and thermal Free Energies -1340.609840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3274 -3.0263 -1.0832 11.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2695 -131.3932 -152.1547 15.1487 8.7530 -6.5466

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