GENERAL INFO

Title: benzobicyclon_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377677
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: -2407.65748582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7560 2.7924 -12.2051 13.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7729 -205.4655 -201.4128 36.8597 -6.5081 8.9100

JOB |

Energies

Energy Value Units
SCF Done: -2407.65748582 Eh
Zero-point correction 0.362334 Eh
Thermal correction to Energy 0.388226 Eh
Thermal correction to Enthalpy 0.389171 Eh
Thermal correction to Gibbs Free Energy 0.305628 Eh
Sum of electronic and zero-point Energies -2407.295152 Eh
Sum of electronic and thermal Energies -2407.269259 Eh
Sum of electronic and thermal Enthalpies -2407.268315 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
-4.7560 2.7924 -12.2051 13.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7729 -205.4655 -201.4128 36.8597 -6.5081 8.9100

JOB |

Energies

Energy Value Units
SCF Done: -2407.65748582 Eh

Energy Value Units
HF -2407.6574858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7560 2.7924 -12.2051 13.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7729 -205.4655 -201.4128 36.8597 -6.5081 8.9100

JOB |

Energies

Energy Value Units
SCF Done: -2407.65748582 Eh

Energy Value Units
HF -2407.6574858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7560 2.7924 -12.2051 13.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7729 -205.4655 -201.4128 36.8597 -6.5081 8.9100

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2407.79156903 Eh

Energy Value Units
HF -2407.791569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5681 2.6510 -12.0385 13.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2146 -203.9299 -200.5831 35.6923 -5.9049 8.6268

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