GENERAL INFO

Title: tefuryltrione_CONF183_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377532
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2161.37547337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5632 10.3773 -1.0360 14.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5687 -196.0897 -179.0004 -7.0723 -8.6898 3.8254

JOB |

Energies

Energy Value Units
SCF Done: -2161.37547337 Eh
Zero-point correction 0.407640 Eh
Thermal correction to Energy 0.435483 Eh
Thermal correction to Enthalpy 0.436427 Eh
Thermal correction to Gibbs Free Energy 0.346017 Eh
Sum of electronic and zero-point Energies -2160.967834 Eh
Sum of electronic and thermal Energies -2160.939991 Eh
Sum of electronic and thermal Enthalpies -2160.939046 Eh
Sum of electronic and thermal Free Energies -2161.029456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5632 10.3773 -1.0360 14.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5687 -196.0897 -179.0004 -7.0723 -8.6898 3.8254

JOB |

Energies

Energy Value Units
SCF Done: -2161.37547337 Eh

Energy Value Units
HF -2161.3754734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5632 10.3773 -1.0360 14.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5687 -196.0897 -179.0004 -7.0723 -8.6898 3.8254

JOB |

Energies

Energy Value Units
SCF Done: -2161.37547337 Eh

Energy Value Units
HF -2161.3754734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5632 10.3773 -1.0360 14.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5687 -196.0897 -179.0004 -7.0723 -8.6898 3.8254

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2161.51020801 Eh

Energy Value Units
HF -2161.510208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3522 10.0555 -1.0069 13.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4424 -194.7219 -178.4016 -6.3348 -8.6538 3.7509

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