GENERAL INFO

Title: oxytetracycline_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452144
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H23N2O9
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1639.41909780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.4712 10.5739 9.9182 32.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.8513 -219.4473 -217.3351 -31.5613 -43.5227 -24.7508

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Energies

Energy Value Units
SCF Done: -1639.41909780 Eh
Zero-point correction 0.434484 Eh
Thermal correction to Energy 0.464253 Eh
Thermal correction to Enthalpy 0.465197 Eh
Thermal correction to Gibbs Free Energy 0.375539 Eh
Sum of electronic and zero-point Energies -1638.984613 Eh
Sum of electronic and thermal Energies -1638.954845 Eh
Sum of electronic and thermal Enthalpies -1638.953901 Eh
Sum of electronic and thermal Free Energies -1639.043559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.4712 10.5739 9.9182 32.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.8513 -219.4473 -217.3351 -31.5613 -43.5228 -24.7508

JOB |

Energies

Energy Value Units
SCF Done: -1639.41909780 Eh

Energy Value Units
HF -1639.4190978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.4712 10.5739 9.9182 32.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.8513 -219.4473 -217.3351 -31.5613 -43.5227 -24.7508

JOB |

Energies

Energy Value Units
SCF Done: -1639.41909780 Eh

Energy Value Units
HF -1639.4190978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.4712 10.5739 9.9182 32.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.8513 -219.4473 -217.3351 -31.5613 -43.5227 -24.7508

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1639.51998241 Eh

Energy Value Units
HF -1639.5199824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.3854 10.3863 9.8883 32.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.5042 -218.4432 -216.2599 -31.7740 -43.3641 -24.2393

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