GENERAL INFO

Title: benzobicyclon_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377683
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: -2407.66024890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6653 7.9879 -1.0980 15.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9027 -197.7489 -187.2855 21.1744 -17.2547 2.3034

JOB |

Energies

Energy Value Units
SCF Done: -2407.66024890 Eh
Zero-point correction 0.362356 Eh
Thermal correction to Energy 0.388491 Eh
Thermal correction to Enthalpy 0.389435 Eh
Thermal correction to Gibbs Free Energy 0.303364 Eh
Sum of electronic and zero-point Energies -2407.297893 Eh
Sum of electronic and thermal Energies -2407.271758 Eh
Sum of electronic and thermal Enthalpies -2407.270814 Eh
Sum of electronic and thermal Free Energies -2407.356885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6653 7.9879 -1.0980 15.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9027 -197.7489 -187.2855 21.1744 -17.2547 2.3034

JOB |

Energies

Energy Value Units
SCF Done: -2407.66024890 Eh

Energy Value Units
HF -2407.6602489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6653 7.9879 -1.0980 15.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9027 -197.7489 -187.2855 21.1744 -17.2547 2.3034

JOB |

Energies

Energy Value Units
SCF Done: -2407.66024890 Eh

Energy Value Units
HF -2407.6602489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6653 7.9879 -1.0980 15.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9027 -197.7489 -187.2855 21.1744 -17.2547 2.3034

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2407.79546943 Eh

Energy Value Units
HF -2407.7954694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4665 7.6979 -0.9955 14.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1121 -196.5779 -186.3719 20.1525 -16.6680 2.2056

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