GENERAL INFO

Title: /AB-DB Tetracyclines - Doxycycline 0 Tetracyclines - Doxycycline 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500516
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H24N2O8
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1564.14264914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2114 8.4256 -4.9458 13.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9855 -165.3222 -152.5467 6.2730 -39.7302 -29.3344

JOB |

Energies

Energy Value Units
SCF Done: -1564.14264914 Eh
Zero-point correction 0.448429 Eh
Thermal correction to Energy 0.477161 Eh
Thermal correction to Enthalpy 0.478106 Eh
Thermal correction to Gibbs Free Energy 0.390334 Eh
Sum of electronic and zero-point Energies -1563.694220 Eh
Sum of electronic and thermal Energies -1563.665488 Eh
Sum of electronic and thermal Enthalpies -1563.664544 Eh
Sum of electronic and thermal Free Energies -1563.752315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2114 8.4256 -4.9458 13.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9856 -165.3222 -152.5467 6.2729 -39.7303 -29.3344

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