GENERAL INFO

Title: /AB-DB Anthracyclines - Daunorubicin +1 Anthracyclines - Daunorubicin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500494
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C27H30NO10
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: -1853.86623868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4785 17.6805 14.3660 28.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3820 -160.2996 -189.6811 48.1860 42.5535 36.2059

JOB |

Energies

Energy Value Units
SCF Done: -1853.86623868 Eh
Zero-point correction 0.550995 Eh
Thermal correction to Energy 0.585687 Eh
Thermal correction to Enthalpy 0.586631 Eh
Thermal correction to Gibbs Free Energy 0.483998 Eh
Sum of electronic and zero-point Energies -1853.315244 Eh
Sum of electronic and thermal Energies -1853.280552 Eh
Sum of electronic and thermal Enthalpies -1853.279608 Eh
Sum of electronic and thermal Free Energies -1853.382240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4785 17.6805 14.3660 28.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3818 -160.2995 -189.6810 48.1861 42.5534 36.2059

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