GENERAL INFO

Title: oxytetracycline_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452133
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: -1639.35859790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0205 5.1658 -4.4399 8.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9808 -214.9183 -224.2709 12.3099 -10.1156 9.1905

JOB |

Energies

Energy Value Units
SCF Done: -1639.35859790 Eh
Zero-point correction 0.436166 Eh
Thermal correction to Energy 0.465118 Eh
Thermal correction to Enthalpy 0.466062 Eh
Thermal correction to Gibbs Free Energy 0.378115 Eh
Sum of electronic and zero-point Energies -1638.922432 Eh
Sum of electronic and thermal Energies -1638.893480 Eh
Sum of electronic and thermal Enthalpies -1638.892536 Eh
Sum of electronic and thermal Free Energies -1638.980483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0205 5.1658 -4.4399 8.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9809 -214.9183 -224.2709 12.3099 -10.1156 9.1905

JOB |

Energies

Energy Value Units
SCF Done: -1639.35859790 Eh

Energy Value Units
HF -1639.3585979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0205 5.1658 -4.4399 8.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9809 -214.9183 -224.2709 12.3099 -10.1156 9.1905

JOB |

Energies

Energy Value Units
SCF Done: -1639.35859790 Eh

Energy Value Units
HF -1639.3585979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0205 5.1658 -4.4399 8.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9809 -214.9183 -224.2709 12.3099 -10.1156 9.1905

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1639.46371354 Eh

Energy Value Units
HF -1639.4637135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9988 5.0303 -4.3616 8.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.1631 -214.1564 -223.3849 11.9224 -9.5504 9.1581

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