GENERAL INFO

Title: oxytetracycline_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452148
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: -1639.36136846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3047 -0.8455 2.8610 11.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1197 -216.9961 -215.1779 -7.0216 16.6365 -1.6792

JOB |

Energies

Energy Value Units
SCF Done: -1639.36136846 Eh
Zero-point correction 0.437669 Eh
Thermal correction to Energy 0.466562 Eh
Thermal correction to Enthalpy 0.467507 Eh
Thermal correction to Gibbs Free Energy 0.379627 Eh
Sum of electronic and zero-point Energies -1638.923700 Eh
Sum of electronic and thermal Energies -1638.894806 Eh
Sum of electronic and thermal Enthalpies -1638.893862 Eh
Sum of electronic and thermal Free Energies -1638.981742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3047 -0.8455 2.8610 11.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1197 -216.9961 -215.1779 -7.0216 16.6365 -1.6792

JOB |

Energies

Energy Value Units
SCF Done: -1639.36136846 Eh

Energy Value Units
HF -1639.3613685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3047 -0.8455 2.8610 11.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1197 -216.9961 -215.1779 -7.0216 16.6365 -1.6792

JOB |

Energies

Energy Value Units
SCF Done: -1639.36136846 Eh

Energy Value Units
HF -1639.3613685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3047 -0.8455 2.8610 11.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1197 -216.9961 -215.1779 -7.0216 16.6365 -1.6792

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1639.46558695 Eh

Energy Value Units
HF -1639.465587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2886 -0.8250 2.7857 11.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.7296 -216.2565 -214.2825 -6.7643 16.3929 -1.1711

Report data Creative Commons License
This HTML file Creative Commons License