GENERAL INFO

Title: tefuryltrione_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377542
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

JOB |

Energies

Energy Value Units
SCF Done: -2161.34124829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7538 6.2287 -0.9383 10.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5737 -193.0698 -182.6953 -4.5641 0.4535 0.9539

JOB |

Energies

Energy Value Units
SCF Done: -2161.34124829 Eh
Zero-point correction 0.409520 Eh
Thermal correction to Energy 0.437101 Eh
Thermal correction to Enthalpy 0.438045 Eh
Thermal correction to Gibbs Free Energy 0.348916 Eh
Sum of electronic and zero-point Energies -2160.931728 Eh
Sum of electronic and thermal Energies -2160.904148 Eh
Sum of electronic and thermal Enthalpies -2160.903203 Eh
Sum of electronic and thermal Free Energies -2160.992332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7538 6.2287 -0.9383 10.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5737 -193.0698 -182.6953 -4.5641 0.4535 0.9539

JOB |

Energies

Energy Value Units
SCF Done: -2161.34124829 Eh

Energy Value Units
HF -2161.3412483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7538 6.2287 -0.9383 10.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5737 -193.0698 -182.6953 -4.5641 0.4535 0.9539

JOB |

Energies

Energy Value Units
SCF Done: -2161.34124829 Eh

Energy Value Units
HF -2161.3412483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7538 6.2287 -0.9383 10.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5737 -193.0698 -182.6953 -4.5641 0.4535 0.9539

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2161.48066570 Eh

Energy Value Units
HF -2161.4806657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4355 5.9358 -0.8714 10.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3896 -191.9159 -181.9297 -4.1166 0.3564 0.9345

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