GENERAL INFO

Title: captafol_cis_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280044
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4NO2S
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

JOB |

Energies

Energy Value Units
SCF Done: -2830.99315522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2714 1.3584 2.0273 6.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8243 -155.0249 -137.3391 -6.1436 -4.3848 0.0242

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Energies

Energy Value Units
SCF Done: -2830.99315522 Eh
Zero-point correction 0.179687 Eh
Thermal correction to Energy 0.196578 Eh
Thermal correction to Enthalpy 0.197522 Eh
Thermal correction to Gibbs Free Energy 0.133525 Eh
Sum of electronic and zero-point Energies -2830.813468 Eh
Sum of electronic and thermal Energies -2830.796577 Eh
Sum of electronic and thermal Enthalpies -2830.795633 Eh
Sum of electronic and thermal Free Energies -2830.859630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2714 1.3584 2.0273 6.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8243 -155.0249 -137.3391 -6.1436 -4.3848 0.0242

JOB |

Energies

Energy Value Units
SCF Done: -2830.99315522 Eh

Energy Value Units
HF -2830.9931552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2714 1.3584 2.0273 6.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8243 -155.0249 -137.3391 -6.1436 -4.3848 0.0242

JOB |

Energies

Energy Value Units
SCF Done: -2830.99315522 Eh

Energy Value Units
HF -2830.9931552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2714 1.3584 2.0273 6.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8243 -155.0249 -137.3391 -6.1436 -4.3848 0.0242

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2831.05971845 Eh

Energy Value Units
HF -2831.0597184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1286 1.3320 1.9949 6.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0439 -154.1265 -136.5648 -6.1000 -4.2520 -0.0720

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