GENERAL INFO

Title: tefuryltrione_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377543
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: -2161.34124849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7583 6.2161 -0.9447 10.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6409 -193.0893 -182.6809 -4.5156 0.4776 0.9673

JOB |

Energies

Energy Value Units
SCF Done: -2161.34124849 Eh
Zero-point correction 0.409531 Eh
Thermal correction to Energy 0.437107 Eh
Thermal correction to Enthalpy 0.438051 Eh
Thermal correction to Gibbs Free Energy 0.348994 Eh
Sum of electronic and zero-point Energies -2160.931717 Eh
Sum of electronic and thermal Energies -2160.904142 Eh
Sum of electronic and thermal Enthalpies -2160.903198 Eh
Sum of electronic and thermal Free Energies -2160.992254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7583 6.2161 -0.9447 10.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6409 -193.0893 -182.6809 -4.5156 0.4776 0.9673

JOB |

Energies

Energy Value Units
SCF Done: -2161.34124849 Eh

Energy Value Units
HF -2161.3412485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7583 6.2161 -0.9447 10.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6409 -193.0893 -182.6809 -4.5156 0.4776 0.9673

JOB |

Energies

Energy Value Units
SCF Done: -2161.34124849 Eh

Energy Value Units
HF -2161.3412485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7583 6.2161 -0.9447 10.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6409 -193.0893 -182.6809 -4.5156 0.4776 0.9673

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2161.48066753 Eh

Energy Value Units
HF -2161.4806675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4396 5.9240 -0.8775 10.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4533 -191.9342 -181.9159 -4.0710 0.3797 0.9469

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