GENERAL INFO

Title: /AB-DB Anthracyclines - Idarubicin +1 Anthracyclines - Idarubicin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499996
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C26H28NO9
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1739.33350145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.4202 2.7703 6.0889 30.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7663 -157.4899 -194.8257 24.7048 26.8625 15.2330

JOB |

Energies

Energy Value Units
SCF Done: -1739.33350145 Eh
Zero-point correction 0.519496 Eh
Thermal correction to Energy 0.551565 Eh
Thermal correction to Enthalpy 0.552509 Eh
Thermal correction to Gibbs Free Energy 0.455366 Eh
Sum of electronic and zero-point Energies -1738.814006 Eh
Sum of electronic and thermal Energies -1738.781937 Eh
Sum of electronic and thermal Enthalpies -1738.780993 Eh
Sum of electronic and thermal Free Energies -1738.878136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.4202 2.7703 6.0889 30.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7662 -157.4901 -194.8256 24.7048 26.8626 15.2330

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