GENERAL INFO

Title: oxytetracycline_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270999
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: -1639.88453110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2549 0.7511 -0.4984 1.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3589 -205.4245 -196.5802 0.4374 6.8986 -2.3011

JOB |

Energies

Energy Value Units
SCF Done: -1639.88453110 Eh
Zero-point correction 0.449402 Eh
Thermal correction to Energy 0.478697 Eh
Thermal correction to Enthalpy 0.479642 Eh
Thermal correction to Gibbs Free Energy 0.391764 Eh
Sum of electronic and zero-point Energies -1639.435130 Eh
Sum of electronic and thermal Energies -1639.405834 Eh
Sum of electronic and thermal Enthalpies -1639.404890 Eh
Sum of electronic and thermal Free Energies -1639.492767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2549 0.7511 -0.4984 1.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3589 -205.4245 -196.5802 0.4374 6.8986 -2.3011

JOB |

Energies

Energy Value Units
SCF Done: -1639.88453110 Eh

Energy Value Units
HF -1639.8845311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2549 0.7511 -0.4984 1.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3589 -205.4245 -196.5802 0.4374 6.8986 -2.3011

JOB |

Energies

Energy Value Units
SCF Done: -1639.88453110 Eh

Energy Value Units
HF -1639.8845311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2549 0.7511 -0.4984 1.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3589 -205.4245 -196.5802 0.4374 6.8986 -2.3011

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1639.99105961 Eh

Energy Value Units
HF -1639.9910596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2398 0.7012 -0.4624 1.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0710 -204.1269 -195.6248 0.3333 6.6132 -2.0723

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