GENERAL INFO

Title: oxytetracycline_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396306
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

JOB |

Energies

Energy Value Units
SCF Done: -1639.88839759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4854 2.3735 -0.1303 2.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5034 -199.4487 -198.6110 -0.7771 8.7934 -4.7207

JOB |

Energies

Energy Value Units
SCF Done: -1639.88839759 Eh
Zero-point correction 0.450955 Eh
Thermal correction to Energy 0.479533 Eh
Thermal correction to Enthalpy 0.480477 Eh
Thermal correction to Gibbs Free Energy 0.395055 Eh
Sum of electronic and zero-point Energies -1639.437442 Eh
Sum of electronic and thermal Energies -1639.408865 Eh
Sum of electronic and thermal Enthalpies -1639.407921 Eh
Sum of electronic and thermal Free Energies -1639.493343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4854 2.3735 -0.1303 2.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5034 -199.4487 -198.6110 -0.7771 8.7934 -4.7207

JOB |

Energies

Energy Value Units
SCF Done: -1639.88839759 Eh

Energy Value Units
HF -1639.8883976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4854 2.3735 -0.1303 2.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5034 -199.4487 -198.6110 -0.7771 8.7934 -4.7207

JOB |

Energies

Energy Value Units
SCF Done: -1639.88839759 Eh

Energy Value Units
HF -1639.8883976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4854 2.3735 -0.1303 2.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5034 -199.4487 -198.6110 -0.7771 8.7934 -4.7207

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1639.99445488 Eh

Energy Value Units
HF -1639.9944549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4729 2.2656 -0.1294 2.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0075 -198.4814 -197.5072 -0.9484 8.4013 -4.4846

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