GENERAL INFO

Title: oxytetracycline_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452147
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

JOB |

Energies

Energy Value Units
SCF Done: -1639.36136834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3040 -0.8527 2.8608 11.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1296 -217.0184 -215.1606 -7.0312 16.6123 -1.6828

JOB |

Energies

Energy Value Units
SCF Done: -1639.36136834 Eh
Zero-point correction 0.437672 Eh
Thermal correction to Energy 0.466566 Eh
Thermal correction to Enthalpy 0.467510 Eh
Thermal correction to Gibbs Free Energy 0.379627 Eh
Sum of electronic and zero-point Energies -1638.923696 Eh
Sum of electronic and thermal Energies -1638.894802 Eh
Sum of electronic and thermal Enthalpies -1638.893858 Eh
Sum of electronic and thermal Free Energies -1638.981741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3040 -0.8527 2.8608 11.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1296 -217.0184 -215.1606 -7.0312 16.6123 -1.6828

JOB |

Energies

Energy Value Units
SCF Done: -1639.36136834 Eh

Energy Value Units
HF -1639.3613683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3040 -0.8527 2.8608 11.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1296 -217.0184 -215.1606 -7.0312 16.6123 -1.6828

JOB |

Energies

Energy Value Units
SCF Done: -1639.36136834 Eh

Energy Value Units
HF -1639.3613683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3040 -0.8527 2.8608 11.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1296 -217.0184 -215.1606 -7.0312 16.6123 -1.6828

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1639.46558842 Eh

Energy Value Units
HF -1639.4655884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2879 -0.8320 2.7854 11.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.7390 -216.2785 -214.2648 -6.7745 16.3690 -1.1746

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