GENERAL INFO

Title: /AB-DB Anthracenediones - Mitoxantrone +2 Anthracenediones - Mitoxantrone +2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499892
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H30N4O6
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: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -1526.52040746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0501 -31.4380 -1.7080 31.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
167.2678 -45.7107 -177.7687 38.1155 -22.9596 4.0880

JOB |

Energies

Energy Value Units
SCF Done: -1526.52040746 Eh
Zero-point correction 0.525947 Eh
Thermal correction to Energy 0.557743 Eh
Thermal correction to Enthalpy 0.558687 Eh
Thermal correction to Gibbs Free Energy 0.460320 Eh
Sum of electronic and zero-point Energies -1525.994460 Eh
Sum of electronic and thermal Energies -1525.962664 Eh
Sum of electronic and thermal Enthalpies -1525.961720 Eh
Sum of electronic and thermal Free Energies -1526.060087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0501 -31.4380 -1.7080 31.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
167.2679 -45.7108 -177.7687 38.1155 -22.9596 4.0881

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