GENERAL INFO

Title: /Theozyme intermediate_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216434
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: -1341.03959245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2254 -2.8265 -1.4195 11.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3146 -132.1632 -149.5193 13.0903 8.4590 -10.7137

JOB |

Energies

Energy Value Units
SCF Done: -1341.03959245 Eh
Zero-point correction 0.494543 Eh
Thermal correction to Energy 0.524186 Eh
Thermal correction to Enthalpy 0.525131 Eh
Thermal correction to Gibbs Free Energy 0.430960 Eh
Sum of electronic and zero-point Energies -1340.545050 Eh
Sum of electronic and thermal Energies -1340.515406 Eh
Sum of electronic and thermal Enthalpies -1340.514462 Eh
Sum of electronic and thermal Free Energies -1340.608632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2254 -2.8265 -1.4195 11.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3146 -132.1632 -149.5193 13.0903 8.4590 -10.7137

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