GENERAL INFO

Title: /AB-DB Anthracyclines - Epirubicin +1 Anthracyclines - Epirubicin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500690
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C27H30NO11
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: -1929.04088094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.4438 21.5809 4.6462 29.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8146 -118.6933 -210.8310 79.8960 24.3612 27.8652

JOB |

Energies

Energy Value Units
SCF Done: -1929.04088094 Eh
Zero-point correction 0.556166 Eh
Thermal correction to Energy 0.592421 Eh
Thermal correction to Enthalpy 0.593365 Eh
Thermal correction to Gibbs Free Energy 0.488186 Eh
Sum of electronic and zero-point Energies -1928.484715 Eh
Sum of electronic and thermal Energies -1928.448460 Eh
Sum of electronic and thermal Enthalpies -1928.447516 Eh
Sum of electronic and thermal Free Energies -1928.552695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.4438 21.5809 4.6462 29.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8143 -118.6932 -210.8310 79.8960 24.3612 27.8652

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