GENERAL INFO

Title: oxytetracycline_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271001
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H24N2O9
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1639.88568592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4043 2.1807 -0.6761 3.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6550 -201.0308 -196.8202 5.5438 4.8800 -5.2349

JOB |

Energies

Energy Value Units
SCF Done: -1639.88568592 Eh
Zero-point correction 0.449461 Eh
Thermal correction to Energy 0.478679 Eh
Thermal correction to Enthalpy 0.479624 Eh
Thermal correction to Gibbs Free Energy 0.392056 Eh
Sum of electronic and zero-point Energies -1639.436225 Eh
Sum of electronic and thermal Energies -1639.407007 Eh
Sum of electronic and thermal Enthalpies -1639.406062 Eh
Sum of electronic and thermal Free Energies -1639.493630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4043 2.1807 -0.6761 3.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6550 -201.0308 -196.8202 5.5438 4.8801 -5.2349

JOB |

Energies

Energy Value Units
SCF Done: -1639.88568592 Eh

Energy Value Units
HF -1639.8856859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4043 2.1807 -0.6760 3.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6550 -201.0308 -196.8202 5.5438 4.8800 -5.2349

JOB |

Energies

Energy Value Units
SCF Done: -1639.88568592 Eh

Energy Value Units
HF -1639.8856859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4043 2.1807 -0.6760 3.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6550 -201.0308 -196.8202 5.5438 4.8800 -5.2349

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1639.99193089 Eh

Energy Value Units
HF -1639.9919309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3342 2.0699 -0.6342 3.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4128 -199.9903 -195.8320 5.2247 4.6610 -4.9072

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