GENERAL INFO

Title: oxytetracycline_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452132
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: -1639.35656991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6518 1.2631 5.9905 6.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0967 -212.9080 -235.4005 -11.1078 5.8728 8.2906

JOB |

Energies

Energy Value Units
SCF Done: -1639.35656991 Eh
Zero-point correction 0.435185 Eh
Thermal correction to Energy 0.464556 Eh
Thermal correction to Enthalpy 0.465500 Eh
Thermal correction to Gibbs Free Energy 0.376615 Eh
Sum of electronic and zero-point Energies -1638.921385 Eh
Sum of electronic and thermal Energies -1638.892014 Eh
Sum of electronic and thermal Enthalpies -1638.891070 Eh
Sum of electronic and thermal Free Energies -1638.979955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6518 1.2631 5.9905 6.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0967 -212.9080 -235.4005 -11.1078 5.8728 8.2906

JOB |

Energies

Energy Value Units
SCF Done: -1639.35656991 Eh

Energy Value Units
HF -1639.3565699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6518 1.2631 5.9905 6.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0967 -212.9080 -235.4005 -11.1078 5.8728 8.2906

JOB |

Energies

Energy Value Units
SCF Done: -1639.35656991 Eh

Energy Value Units
HF -1639.3565699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6518 1.2631 5.9905 6.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0967 -212.9080 -235.4005 -11.1078 5.8728 8.2906

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1639.46211257 Eh

Energy Value Units
HF -1639.4621126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7185 1.1378 5.9032 6.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.3441 -212.1970 -234.1743 -11.0246 5.6237 7.8357

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