GENERAL INFO

Title: benzobicyclon_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377679
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H19ClO4S2
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2407.65961724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7431 -3.0566 1.5373 13.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3370 -188.9021 -187.7290 45.5976 8.5842 -5.8967

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Energies

Energy Value Units
SCF Done: -2407.65961724 Eh
Zero-point correction 0.362149 Eh
Thermal correction to Energy 0.388380 Eh
Thermal correction to Enthalpy 0.389325 Eh
Thermal correction to Gibbs Free Energy 0.302067 Eh
Sum of electronic and zero-point Energies -2407.297468 Eh
Sum of electronic and thermal Energies -2407.271237 Eh
Sum of electronic and thermal Enthalpies -2407.270293 Eh
Sum of electronic and thermal Free Energies -2407.357550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7431 -3.0566 1.5373 13.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3370 -188.9021 -187.7290 45.5976 8.5842 -5.8967

JOB |

Energies

Energy Value Units
SCF Done: -2407.65961724 Eh

Energy Value Units
HF -2407.6596172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7431 -3.0566 1.5373 13.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3370 -188.9021 -187.7290 45.5976 8.5842 -5.8967

JOB |

Energies

Energy Value Units
SCF Done: -2407.65961724 Eh

Energy Value Units
HF -2407.6596172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7431 -3.0566 1.5373 13.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3370 -188.9021 -187.7290 45.5976 8.5842 -5.8967

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2407.79485326 Eh

Energy Value Units
HF -2407.7948533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5402 -2.9239 1.5261 12.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5965 -188.0782 -186.8025 43.8173 8.3872 -5.7170

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