GENERAL INFO

Title: tefuryltrione_CONF204_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377536
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23ClO7S
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

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Energies

Energy Value Units
SCF Done: -2161.37571840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6063 9.6921 -0.9674 12.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0451 -196.8610 -180.1746 -7.6404 -9.7420 5.2728

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Energies

Energy Value Units
SCF Done: -2161.37571840 Eh
Zero-point correction 0.408119 Eh
Thermal correction to Energy 0.435868 Eh
Thermal correction to Enthalpy 0.436812 Eh
Thermal correction to Gibbs Free Energy 0.346633 Eh
Sum of electronic and zero-point Energies -2160.967599 Eh
Sum of electronic and thermal Energies -2160.939851 Eh
Sum of electronic and thermal Enthalpies -2160.938907 Eh
Sum of electronic and thermal Free Energies -2161.029085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6063 9.6921 -0.9674 12.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0451 -196.8610 -180.1746 -7.6404 -9.7420 5.2728

JOB |

Energies

Energy Value Units
SCF Done: -2161.37571840 Eh

Energy Value Units
HF -2161.3757184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6063 9.6921 -0.9674 12.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0451 -196.8610 -180.1746 -7.6404 -9.7420 5.2728

JOB |

Energies

Energy Value Units
SCF Done: -2161.37571840 Eh

Energy Value Units
HF -2161.3757184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6063 9.6921 -0.9674 12.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0451 -196.8610 -180.1746 -7.6404 -9.7420 5.2728

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2161.51174005 Eh

Energy Value Units
HF -2161.5117401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3967 9.3947 -0.9267 12.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0852 -195.4286 -179.5652 -6.9390 -9.4939 5.1309

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