GENERAL INFO

Title: tefuryltrione_CONF270_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377534
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: -2161.37553311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5769 9.8923 -0.7869 13.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3384 -197.2850 -180.7062 -7.7898 -11.6048 4.5454

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Energies

Energy Value Units
SCF Done: -2161.37553311 Eh
Zero-point correction 0.407969 Eh
Thermal correction to Energy 0.435835 Eh
Thermal correction to Enthalpy 0.436779 Eh
Thermal correction to Gibbs Free Energy 0.345979 Eh
Sum of electronic and zero-point Energies -2160.967564 Eh
Sum of electronic and thermal Energies -2160.939699 Eh
Sum of electronic and thermal Enthalpies -2160.938754 Eh
Sum of electronic and thermal Free Energies -2161.029554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5769 9.8923 -0.7869 13.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3384 -197.2850 -180.7062 -7.7898 -11.6048 4.5454

JOB |

Energies

Energy Value Units
SCF Done: -2161.37553311 Eh

Energy Value Units
HF -2161.3755331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5769 9.8923 -0.7869 13.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3384 -197.2850 -180.7062 -7.7898 -11.6048 4.5454

JOB |

Energies

Energy Value Units
SCF Done: -2161.37553311 Eh

Energy Value Units
HF -2161.3755331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5769 9.8923 -0.7869 13.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3384 -197.2850 -180.7062 -7.7898 -11.6048 4.5454

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2161.51162667 Eh

Energy Value Units
HF -2161.5116267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3832 9.5846 -0.7795 12.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3977 -195.8463 -180.0616 -7.0989 -11.3798 4.4313

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