GENERAL INFO

Title: /Theozyme intermediate_8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216420
Program: Gaussian 09 EM64L-G09RevB.01
Author: Soysal, Esra Nur
Formula: C23H28N2O6
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: 0 1

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2071 -4.4662 0.5232 4.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5623 -200.9607 -177.9289 2.5106 0.5855 3.5770

JOB |

Energies

Energy Value Units
Zero-point correction 0.491694 Eh
Thermal correction to Energy 0.521316 Eh
Thermal correction to Enthalpy 0.522260 Eh
Thermal correction to Gibbs Free Energy 0.429186 Eh
Sum of electronic and zero-point Energies -1453.426537 Eh
Sum of electronic and thermal Energies -1453.396915 Eh
Sum of electronic and thermal Enthalpies -1453.395970 Eh
Sum of electronic and thermal Free Energies -1453.489044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2071 -4.4662 0.5232 4.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5623 -200.9607 -177.9289 2.5106 0.5855 3.5770

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