GENERAL INFO

Title: oxytetracycline_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446327
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
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

JOB |

Energies

Energy Value Units
SCF Done: -1639.35762189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3885 3.5892 2.8137 14.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.2939 -215.2429 -225.0763 3.5603 -20.0782 -5.2312

JOB |

Energies

Energy Value Units
SCF Done: -1639.35762188 Eh
Zero-point correction 0.436741 Eh
Thermal correction to Energy 0.465828 Eh
Thermal correction to Enthalpy 0.466773 Eh
Thermal correction to Gibbs Free Energy 0.378826 Eh
Sum of electronic and zero-point Energies -1638.920881 Eh
Sum of electronic and thermal Energies -1638.891793 Eh
Sum of electronic and thermal Enthalpies -1638.890849 Eh
Sum of electronic and thermal Free Energies -1638.978796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3885 3.5892 2.8137 14.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.2939 -215.2430 -225.0763 3.5603 -20.0783 -5.2312

JOB |

Energies

Energy Value Units
SCF Done: -1639.35762188 Eh

Energy Value Units
HF -1639.3576219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3885 3.5892 2.8137 14.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.2939 -215.2429 -225.0763 3.5603 -20.0782 -5.2312

JOB |

Energies

Energy Value Units
SCF Done: -1639.35762188 Eh

Energy Value Units
HF -1639.3576219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3885 3.5892 2.8137 14.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.2939 -215.2429 -225.0763 3.5603 -20.0782 -5.2312

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1639.46160826 Eh

Energy Value Units
HF -1639.4616083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2860 3.4518 2.7991 14.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.7163 -214.4920 -224.0669 3.0694 -19.8736 -4.7917

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