GENERAL INFO

Title: /AB-DB Tetracyclines - Pipacycline +1 Tetracyclines - Pipacycline +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500578
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C29H39N4O9
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: -2024.49968995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3197 -8.1177 -7.6685 15.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0373 -139.7993 -239.3385 -71.5131 -35.5522 -2.0844

JOB |

Energies

Energy Value Units
SCF Done: -2024.49968995 Eh
Zero-point correction 0.681422 Eh
Thermal correction to Energy 0.721144 Eh
Thermal correction to Enthalpy 0.722088 Eh
Thermal correction to Gibbs Free Energy 0.608013 Eh
Sum of electronic and zero-point Energies -2023.818268 Eh
Sum of electronic and thermal Energies -2023.778546 Eh
Sum of electronic and thermal Enthalpies -2023.777602 Eh
Sum of electronic and thermal Free Energies -2023.891677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3197 -8.1176 -7.6685 15.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0373 -139.7993 -239.3385 -71.5131 -35.5522 -2.0844

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