GENERAL INFO

Title: oxytetracycline_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396299
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

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: -1639.92429532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6054 3.5034 0.6179 3.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8545 -202.0670 -200.7419 -3.6685 14.1818 -5.7269

JOB |

Energies

Energy Value Units
SCF Done: -1639.92429532 Eh
Zero-point correction 0.448085 Eh
Thermal correction to Energy 0.477126 Eh
Thermal correction to Enthalpy 0.478071 Eh
Thermal correction to Gibbs Free Energy 0.391623 Eh
Sum of electronic and zero-point Energies -1639.476210 Eh
Sum of electronic and thermal Energies -1639.447169 Eh
Sum of electronic and thermal Enthalpies -1639.446225 Eh
Sum of electronic and thermal Free Energies -1639.532672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6054 3.5034 0.6179 3.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8545 -202.0670 -200.7419 -3.6685 14.1818 -5.7269

JOB |

Energies

Energy Value Units
SCF Done: -1639.92429532 Eh

Energy Value Units
HF -1639.9242953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6054 3.5034 0.6179 3.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8545 -202.0670 -200.7419 -3.6685 14.1818 -5.7269

JOB |

Energies

Energy Value Units
SCF Done: -1639.92429532 Eh

Energy Value Units
HF -1639.9242953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6054 3.5034 0.6179 3.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8545 -202.0670 -200.7419 -3.6685 14.1818 -5.7269

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1640.02612931 Eh

Energy Value Units
HF -1640.0261293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6157 3.3686 0.6314 3.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2466 -201.0901 -199.5873 -3.9176 13.5994 -5.5250

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