GENERAL INFO

Title: oxytetracycline_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452146
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: -1639.36090386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1224 4.7811 -1.7417 13.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.5288 -226.8358 -218.1315 -18.2038 11.2982 3.3134

JOB |

Energies

Energy Value Units
SCF Done: -1639.36090386 Eh
Zero-point correction 0.436834 Eh
Thermal correction to Energy 0.465791 Eh
Thermal correction to Enthalpy 0.466736 Eh
Thermal correction to Gibbs Free Energy 0.378866 Eh
Sum of electronic and zero-point Energies -1638.924070 Eh
Sum of electronic and thermal Energies -1638.895113 Eh
Sum of electronic and thermal Enthalpies -1638.894168 Eh
Sum of electronic and thermal Free Energies -1638.982038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1224 4.7811 -1.7417 13.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.5288 -226.8358 -218.1315 -18.2038 11.2982 3.3134

JOB |

Energies

Energy Value Units
SCF Done: -1639.36090386 Eh

Energy Value Units
HF -1639.3609039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1224 4.7811 -1.7417 13.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.5288 -226.8358 -218.1315 -18.2038 11.2982 3.3134

JOB |

Energies

Energy Value Units
SCF Done: -1639.36090386 Eh

Energy Value Units
HF -1639.3609039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1224 4.7811 -1.7417 13.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.5288 -226.8358 -218.1315 -18.2038 11.2982 3.3134

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1639.46519137 Eh

Energy Value Units
HF -1639.4651914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0772 4.6880 -1.7153 13.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.7695 -225.6927 -217.3175 -18.2400 10.9048 3.5112

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