GENERAL INFO

Title: oxytetracycline_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446343
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: -1639.36136847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3042 -0.8454 2.8610 11.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1185 -216.9977 -215.1767 -7.0225 16.6372 -1.6812

JOB |

Energies

Energy Value Units
SCF Done: -1639.36136847 Eh
Zero-point correction 0.437667 Eh
Thermal correction to Energy 0.466559 Eh
Thermal correction to Enthalpy 0.467503 Eh
Thermal correction to Gibbs Free Energy 0.379632 Eh
Sum of electronic and zero-point Energies -1638.923702 Eh
Sum of electronic and thermal Energies -1638.894809 Eh
Sum of electronic and thermal Enthalpies -1638.893865 Eh
Sum of electronic and thermal Free Energies -1638.981737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3042 -0.8454 2.8610 11.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1185 -216.9977 -215.1767 -7.0225 16.6372 -1.6812

JOB |

Energies

Energy Value Units
SCF Done: -1639.36136847 Eh

Energy Value Units
HF -1639.3613685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3042 -0.8454 2.8610 11.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1185 -216.9977 -215.1767 -7.0225 16.6372 -1.6812

JOB |

Energies

Energy Value Units
SCF Done: -1639.36136847 Eh

Energy Value Units
HF -1639.3613685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3042 -0.8454 2.8610 11.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1185 -216.9977 -215.1767 -7.0225 16.6372 -1.6812

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1639.46558503 Eh

Energy Value Units
HF -1639.465585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2881 -0.8250 2.7858 11.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.7285 -216.2579 -214.2814 -6.7651 16.3937 -1.1730

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