GENERAL INFO

Title: benzobicyclon_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377687
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

JOB |

Energies

Energy Value Units
SCF Done: -2407.62168675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2294 5.0478 1.1657 10.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0779 -194.4123 -190.2640 -19.4785 9.1800 -3.2590

JOB |

Energies

Energy Value Units
SCF Done: -2407.62168675 Eh
Zero-point correction 0.362623 Eh
Thermal correction to Energy 0.388902 Eh
Thermal correction to Enthalpy 0.389846 Eh
Thermal correction to Gibbs Free Energy 0.302616 Eh
Sum of electronic and zero-point Energies -2407.259064 Eh
Sum of electronic and thermal Energies -2407.232785 Eh
Sum of electronic and thermal Enthalpies -2407.231841 Eh
Sum of electronic and thermal Free Energies -2407.319071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2294 5.0478 1.1657 10.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0779 -194.4123 -190.2640 -19.4785 9.1800 -3.2590

JOB |

Energies

Energy Value Units
SCF Done: -2407.62168675 Eh

Energy Value Units
HF -2407.6216868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2294 5.0478 1.1657 10.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0779 -194.4123 -190.2640 -19.4785 9.1800 -3.2590

JOB |

Energies

Energy Value Units
SCF Done: -2407.62168675 Eh

Energy Value Units
HF -2407.6216868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2294 5.0478 1.1657 10.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0779 -194.4123 -190.2640 -19.4785 9.1800 -3.2590

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2407.76022894 Eh

Energy Value Units
HF -2407.7602289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9914 4.7903 1.1564 10.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6253 -193.2461 -189.3544 -18.4717 8.8513 -3.1435

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