GENERAL INFO

Title: /Theozyme intermediate_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216426
Program: Gaussian 09 EM64L-G09RevB.01
Author: Soysal, Esra Nur
Formula: C22H31N2O6
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
-14.5507 -4.6414 -0.2502 15.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6732 -129.1381 -162.8127 32.5272 7.7708 -3.0250

JOB |

Energies

Energy Value Units
Zero-point correction 0.519848 Eh
Thermal correction to Energy 0.552172 Eh
Thermal correction to Enthalpy 0.553116 Eh
Thermal correction to Gibbs Free Energy 0.453851 Eh
Sum of electronic and zero-point Energies -1416.947671 Eh
Sum of electronic and thermal Energies -1416.915347 Eh
Sum of electronic and thermal Enthalpies -1416.914402 Eh
Sum of electronic and thermal Free Energies -1417.013668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5507 -4.6414 -0.2502 15.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6732 -129.1381 -162.8127 32.5272 7.7708 -3.0250

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