GENERAL INFO

Title: benzobicyclon_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377674
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: -2407.65547419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6439 -3.2806 1.8815 14.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7554 -190.1003 -186.7623 50.8167 5.4776 -5.1151

JOB |

Energies

Energy Value Units
SCF Done: -2407.65547419 Eh
Zero-point correction 0.362030 Eh
Thermal correction to Energy 0.388177 Eh
Thermal correction to Enthalpy 0.389121 Eh
Thermal correction to Gibbs Free Energy 0.303033 Eh
Sum of electronic and zero-point Energies -2407.293444 Eh
Sum of electronic and thermal Energies -2407.267298 Eh
Sum of electronic and thermal Enthalpies -2407.266353 Eh
Sum of electronic and thermal Free Energies -2407.352441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6439 -3.2806 1.8815 14.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7554 -190.1003 -186.7623 50.8167 5.4776 -5.1151

JOB |

Energies

Energy Value Units
SCF Done: -2407.65547419 Eh

Energy Value Units
HF -2407.6554742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6439 -3.2806 1.8815 14.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7554 -190.1003 -186.7623 50.8167 5.4776 -5.1151

JOB |

Energies

Energy Value Units
SCF Done: -2407.65547419 Eh

Energy Value Units
HF -2407.6554742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6439 -3.2806 1.8815 14.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7554 -190.1003 -186.7623 50.8167 5.4776 -5.1151

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2407.78972138 Eh

Energy Value Units
HF -2407.7897214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4489 -3.1405 1.8623 13.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8769 -189.2941 -185.8191 48.9910 5.3890 -4.9575

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