GENERAL INFO

Title: benzobicyclon_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377676
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2407.65748577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7544 2.7896 -12.2064 13.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7753 -205.4575 -201.4256 36.8610 -6.5067 8.9102

JOB |

Energies

Energy Value Units
SCF Done: -2407.65748577 Eh
Zero-point correction 0.362333 Eh
Thermal correction to Energy 0.388225 Eh
Thermal correction to Enthalpy 0.389169 Eh
Thermal correction to Gibbs Free Energy 0.305628 Eh
Sum of electronic and zero-point Energies -2407.295153 Eh
Sum of electronic and thermal Energies -2407.269261 Eh
Sum of electronic and thermal Enthalpies -2407.268316 Eh
Sum of electronic and thermal Free Energies -2407.351858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7544 2.7896 -12.2064 13.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7753 -205.4575 -201.4256 36.8610 -6.5067 8.9102

JOB |

Energies

Energy Value Units
SCF Done: -2407.65748577 Eh

Energy Value Units
HF -2407.6574858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7544 2.7896 -12.2064 13.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7753 -205.4575 -201.4256 36.8610 -6.5067 8.9102

JOB |

Energies

Energy Value Units
SCF Done: -2407.65748577 Eh

Energy Value Units
HF -2407.6574858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7544 2.7896 -12.2064 13.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7753 -205.4575 -201.4256 36.8610 -6.5067 8.9102

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2407.79156709 Eh

Energy Value Units
HF -2407.7915671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5665 2.6482 -12.0398 13.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2171 -203.9223 -200.5957 35.6937 -5.9034 8.6269

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