GENERAL INFO

Title: oxytetracycline_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452134
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: -1639.35859772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0192 5.1717 -4.4339 8.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9808 -214.9442 -224.2465 12.3294 -10.0996 9.2012

JOB |

Energies

Energy Value Units
SCF Done: -1639.35859772 Eh
Zero-point correction 0.436164 Eh
Thermal correction to Energy 0.465116 Eh
Thermal correction to Enthalpy 0.466060 Eh
Thermal correction to Gibbs Free Energy 0.378108 Eh
Sum of electronic and zero-point Energies -1638.922434 Eh
Sum of electronic and thermal Energies -1638.893481 Eh
Sum of electronic and thermal Enthalpies -1638.892537 Eh
Sum of electronic and thermal Free Energies -1638.980490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0192 5.1717 -4.4339 8.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9808 -214.9442 -224.2465 12.3294 -10.0996 9.2012

JOB |

Energies

Energy Value Units
SCF Done: -1639.35859772 Eh

Energy Value Units
HF -1639.3585977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0192 5.1717 -4.4339 8.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9808 -214.9442 -224.2465 12.3294 -10.0996 9.2012

JOB |

Energies

Energy Value Units
SCF Done: -1639.35859772 Eh

Energy Value Units
HF -1639.3585977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0192 5.1717 -4.4339 8.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9808 -214.9442 -224.2465 12.3294 -10.0996 9.2012

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1639.46371375 Eh

Energy Value Units
HF -1639.4637137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9976 5.0361 -4.3559 8.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.1631 -214.1821 -223.3606 11.9410 -9.5349 9.1688

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