GENERAL INFO

Title: oxytetracycline_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452142
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: -1639.35950827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7514 -3.7080 0.9343 11.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.5821 -224.3476 -213.5260 22.7123 -4.0065 3.2278

JOB |

Energies

Energy Value Units
SCF Done: -1639.35950827 Eh
Zero-point correction 0.437642 Eh
Thermal correction to Energy 0.466631 Eh
Thermal correction to Enthalpy 0.467575 Eh
Thermal correction to Gibbs Free Energy 0.379050 Eh
Sum of electronic and zero-point Energies -1638.921866 Eh
Sum of electronic and thermal Energies -1638.892878 Eh
Sum of electronic and thermal Enthalpies -1638.891933 Eh
Sum of electronic and thermal Free Energies -1638.980459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7514 -3.7080 0.9343 11.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.5821 -224.3476 -213.5260 22.7123 -4.0065 3.2278

JOB |

Energies

Energy Value Units
SCF Done: -1639.35950827 Eh

Energy Value Units
HF -1639.3595083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7514 -3.7080 0.9343 11.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.5821 -224.3476 -213.5260 22.7123 -4.0065 3.2278

JOB |

Energies

Energy Value Units
SCF Done: -1639.35950827 Eh

Energy Value Units
HF -1639.3595083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7514 -3.7080 0.9343 11.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.5821 -224.3476 -213.5260 22.7123 -4.0065 3.2278

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1639.46334182 Eh

Energy Value Units
HF -1639.4633418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7339 -3.6996 0.9008 11.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.1500 -223.5403 -212.7715 22.5073 -4.2436 2.7504

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