GENERAL INFO

Title: /Theozyme intermediate_6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216424
Program: Gaussian 09 EM64L-G09RevB.01
Author: Soysal, Esra Nur
Formula: C23H29N2O6
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
-8.8908 3.1878 -1.5657 9.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1975 -115.1502 -159.0633 6.6005 9.1127 5.2826

JOB |

Energies

Energy Value Units
Zero-point correction 0.506445 Eh
Thermal correction to Energy 0.536875 Eh
Thermal correction to Enthalpy 0.537820 Eh
Thermal correction to Gibbs Free Energy 0.439554 Eh
Sum of electronic and zero-point Energies -1453.840938 Eh
Sum of electronic and thermal Energies -1453.810507 Eh
Sum of electronic and thermal Enthalpies -1453.809563 Eh
Sum of electronic and thermal Free Energies -1453.907829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8908 3.1878 -1.5657 9.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1975 -115.1502 -159.0633 6.6005 9.1127 5.2826

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