GENERAL INFO

Title: oxytetracycline_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396302
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H24N2O9
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: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1639.92226761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2110 3.2017 0.3742 3.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8495 -201.2330 -199.8739 -2.9232 12.6080 -5.6412

JOB |

Energies

Energy Value Units
SCF Done: -1639.92226761 Eh
Zero-point correction 0.448679 Eh
Thermal correction to Energy 0.477599 Eh
Thermal correction to Enthalpy 0.478544 Eh
Thermal correction to Gibbs Free Energy 0.392337 Eh
Sum of electronic and zero-point Energies -1639.473588 Eh
Sum of electronic and thermal Energies -1639.444668 Eh
Sum of electronic and thermal Enthalpies -1639.443724 Eh
Sum of electronic and thermal Free Energies -1639.529930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2110 3.2017 0.3742 3.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8495 -201.2330 -199.8739 -2.9232 12.6080 -5.6412

JOB |

Energies

Energy Value Units
SCF Done: -1639.92226761 Eh

Energy Value Units
HF -1639.9222676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2110 3.2017 0.3742 3.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8495 -201.2330 -199.8739 -2.9232 12.6080 -5.6412

JOB |

Energies

Energy Value Units
SCF Done: -1639.92226761 Eh

Energy Value Units
HF -1639.9222676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2110 3.2017 0.3742 3.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8495 -201.2330 -199.8739 -2.9232 12.6080 -5.6412

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1640.02519670 Eh

Energy Value Units
HF -1640.0251967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2237 3.0777 0.3800 3.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2573 -200.2715 -198.7352 -3.1549 12.0656 -5.4249

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