GENERAL INFO

Title: oxytetracycline_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452152
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1639.46661802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.2891 10.5053 -4.3536 23.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.1789 -220.6310 -215.2723 -18.9511 18.1123 1.6216

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Energies

Energy Value Units
SCF Done: -1639.46661802 Eh
Zero-point correction 0.434701 Eh
Thermal correction to Energy 0.464163 Eh
Thermal correction to Enthalpy 0.465107 Eh
Thermal correction to Gibbs Free Energy 0.376627 Eh
Sum of electronic and zero-point Energies -1639.031917 Eh
Sum of electronic and thermal Energies -1639.002455 Eh
Sum of electronic and thermal Enthalpies -1639.001511 Eh
Sum of electronic and thermal Free Energies -1639.089991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.2891 10.5053 -4.3536 23.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.1789 -220.6310 -215.2723 -18.9511 18.1122 1.6216

JOB |

Energies

Energy Value Units
SCF Done: -1639.46661802 Eh

Energy Value Units
HF -1639.466618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.2891 10.5053 -4.3536 23.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.1789 -220.6310 -215.2723 -18.9511 18.1122 1.6216

JOB |

Energies

Energy Value Units
SCF Done: -1639.46661802 Eh

Energy Value Units
HF -1639.466618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.2891 10.5053 -4.3536 23.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.1789 -220.6310 -215.2723 -18.9511 18.1122 1.6216

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1639.56655874 Eh

Energy Value Units
HF -1639.5665587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.2503 10.3643 -4.3261 23.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.3689 -219.6420 -214.4538 -19.4520 17.7871 1.9528

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