GENERAL INFO

Title: benzobicyclon_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377681
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: -2407.66000587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9141 7.7857 1.2958 15.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6236 -195.6373 -187.9281 -25.2200 10.8567 -4.3041

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Energies

Energy Value Units
SCF Done: -2407.66000587 Eh
Zero-point correction 0.362036 Eh
Thermal correction to Energy 0.388316 Eh
Thermal correction to Enthalpy 0.389260 Eh
Thermal correction to Gibbs Free Energy 0.301398 Eh
Sum of electronic and zero-point Energies -2407.297970 Eh
Sum of electronic and thermal Energies -2407.271690 Eh
Sum of electronic and thermal Enthalpies -2407.270745 Eh
Sum of electronic and thermal Free Energies -2407.358608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9141 7.7857 1.2958 15.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6236 -195.6373 -187.9281 -25.2200 10.8567 -4.3041

JOB |

Energies

Energy Value Units
SCF Done: -2407.66000587 Eh

Energy Value Units
HF -2407.6600059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9141 7.7857 1.2958 15.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6236 -195.6373 -187.9281 -25.2200 10.8567 -4.3041

JOB |

Energies

Energy Value Units
SCF Done: -2407.66000587 Eh

Energy Value Units
HF -2407.6600059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9141 7.7857 1.2958 15.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6236 -195.6373 -187.9281 -25.2200 10.8567 -4.3041

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2407.79518807 Eh

Energy Value Units
HF -2407.7951881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7024 7.4815 1.2981 14.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7242 -194.5335 -186.9970 -24.0898 10.5561 -4.1923

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