GENERAL INFO

Title: /AB-DB Anthracyclines - Doxorubicin +1 Anthracyclines - Doxorubicin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499792
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: -1929.07325357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6734 20.3293 15.7595 29.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7227 -164.9121 -193.3525 53.7865 45.9856 35.2107

JOB |

Energies

Energy Value Units
SCF Done: -1929.07325357 Eh
Zero-point correction 0.555967 Eh
Thermal correction to Energy 0.591740 Eh
Thermal correction to Enthalpy 0.592684 Eh
Thermal correction to Gibbs Free Energy 0.487906 Eh
Sum of electronic and zero-point Energies -1928.517287 Eh
Sum of electronic and thermal Energies -1928.481513 Eh
Sum of electronic and thermal Enthalpies -1928.480569 Eh
Sum of electronic and thermal Free Energies -1928.585348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6734 20.3294 15.7595 29.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7227 -164.9121 -193.3525 53.7865 45.9856 35.2107

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