GENERAL INFO

Title: /AB-DB Bicyclomycins - Bicozamycin 0 Bicyclomycins - Bicozamycin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500518
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H18N2O7
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1104.20473863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1868 5.9469 3.5133 6.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4463 -112.9800 -130.3933 7.1356 -2.6572 4.8940

JOB |

Energies

Energy Value Units
SCF Done: -1104.20473863 Eh
Zero-point correction 0.314892 Eh
Thermal correction to Energy 0.334866 Eh
Thermal correction to Enthalpy 0.335810 Eh
Thermal correction to Gibbs Free Energy 0.268513 Eh
Sum of electronic and zero-point Energies -1103.889847 Eh
Sum of electronic and thermal Energies -1103.869873 Eh
Sum of electronic and thermal Enthalpies -1103.868928 Eh
Sum of electronic and thermal Free Energies -1103.936226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1868 5.9469 3.5133 6.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4463 -112.9800 -130.3933 7.1356 -2.6572 4.8939

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