GENERAL INFO

Title: tefuryltrione_CONF303_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377529
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: -2161.37459943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6361 -2.6939 3.0570 10.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2217 -188.0979 -188.8740 36.7412 -28.7269 -6.7801

JOB |

Energies

Energy Value Units
SCF Done: -2161.37459943 Eh
Zero-point correction 0.407843 Eh
Thermal correction to Energy 0.435667 Eh
Thermal correction to Enthalpy 0.436611 Eh
Thermal correction to Gibbs Free Energy 0.347433 Eh
Sum of electronic and zero-point Energies -2160.966756 Eh
Sum of electronic and thermal Energies -2160.938933 Eh
Sum of electronic and thermal Enthalpies -2160.937989 Eh
Sum of electronic and thermal Free Energies -2161.027167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6361 -2.6939 3.0570 10.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2217 -188.0979 -188.8740 36.7412 -28.7269 -6.7801

JOB |

Energies

Energy Value Units
SCF Done: -2161.37459943 Eh

Energy Value Units
HF -2161.3745994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6361 -2.6939 3.0570 10.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2217 -188.0979 -188.8740 36.7412 -28.7269 -6.7801

JOB |

Energies

Energy Value Units
SCF Done: -2161.37459943 Eh

Energy Value Units
HF -2161.3745994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6361 -2.6939 3.0570 10.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2217 -188.0979 -188.8740 36.7412 -28.7269 -6.7801

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2161.50979941 Eh

Energy Value Units
HF -2161.5097994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4093 -2.5510 3.0116 10.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5869 -187.1530 -187.8922 35.4731 -27.7045 -6.2928

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