GENERAL INFO

Title: /Theozyme intermediate_7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216422
Program: Gaussian 09 EM64L-G09RevB.01
Author: Soysal, Esra Nur
Formula: C28H33N2O4
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


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0676 0.8344 3.5587 7.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0696 -170.4848 -178.1699 9.8141 17.4440 1.4233

JOB |

Energies

Energy Value Units
Zero-point correction 0.573519 Eh
Thermal correction to Energy 0.605350 Eh
Thermal correction to Enthalpy 0.606294 Eh
Thermal correction to Gibbs Free Energy 0.503166 Eh
Sum of electronic and zero-point Energies -1496.257344 Eh
Sum of electronic and thermal Energies -1496.225512 Eh
Sum of electronic and thermal Enthalpies -1496.224568 Eh
Sum of electronic and thermal Free Energies -1496.327697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0676 0.8344 3.5587 7.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0696 -170.4848 -178.1699 9.8141 17.4440 1.4233

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