GENERAL INFO

Title: captafol_trans_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280029
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: -2830.99316559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2614 1.3315 2.0374 6.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8439 -155.0145 -137.3433 -6.1301 -4.4519 -0.1860

JOB |

Energies

Energy Value Units
SCF Done: -2830.99316559 Eh
Zero-point correction 0.179835 Eh
Thermal correction to Energy 0.197555 Eh
Thermal correction to Enthalpy 0.198500 Eh
Thermal correction to Gibbs Free Energy 0.132148 Eh
Sum of electronic and zero-point Energies -2830.813331 Eh
Sum of electronic and thermal Energies -2830.795610 Eh
Sum of electronic and thermal Enthalpies -2830.794666 Eh
Sum of electronic and thermal Free Energies -2830.861018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2614 1.3315 2.0374 6.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8439 -155.0145 -137.3433 -6.1301 -4.4519 -0.1860

JOB |

Energies

Energy Value Units
SCF Done: -2830.99316559 Eh

Energy Value Units
HF -2830.9931656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2614 1.3315 2.0374 6.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8439 -155.0145 -137.3432 -6.1301 -4.4519 -0.1860

JOB |

Energies

Energy Value Units
SCF Done: -2830.99316559 Eh

Energy Value Units
HF -2830.9931656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2614 1.3315 2.0374 6.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8439 -155.0145 -137.3432 -6.1301 -4.4519 -0.1860

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2831.05973234 Eh

Energy Value Units
HF -2831.0597323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1189 1.3052 2.0047 6.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0631 -154.1154 -136.5699 -6.0861 -4.3185 -0.2785

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