GENERAL INFO

Title: oxytetracycline_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446308
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
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: -1639.35859367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6300 -0.4100 6.1844 6.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.7819 -211.7083 -233.9509 -4.5421 -1.7882 5.8790

JOB |

Energies

Energy Value Units
SCF Done: -1639.35859367 Eh
Zero-point correction 0.435648 Eh
Thermal correction to Energy 0.464926 Eh
Thermal correction to Enthalpy 0.465870 Eh
Thermal correction to Gibbs Free Energy 0.378533 Eh
Sum of electronic and zero-point Energies -1638.922945 Eh
Sum of electronic and thermal Energies -1638.893668 Eh
Sum of electronic and thermal Enthalpies -1638.892724 Eh
Sum of electronic and thermal Free Energies -1638.980061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6300 -0.4100 6.1844 6.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.7819 -211.7083 -233.9509 -4.5421 -1.7882 5.8790

JOB |

Energies

Energy Value Units
SCF Done: -1639.35859367 Eh

Energy Value Units
HF -1639.3585937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6300 -0.4100 6.1844 6.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.7819 -211.7083 -233.9509 -4.5421 -1.7882 5.8790

JOB |

Energies

Energy Value Units
SCF Done: -1639.35859367 Eh

Energy Value Units
HF -1639.3585937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6300 -0.4100 6.1844 6.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.7819 -211.7083 -233.9509 -4.5421 -1.7882 5.8790

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1639.46378094 Eh

Energy Value Units
HF -1639.4637809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6174 -0.4537 6.0956 6.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.7389 -210.9746 -232.7322 -4.5832 -1.8140 5.5007

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