GENERAL INFO

Title: captafol_cis_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400584
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

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Energies

Energy Value Units
SCF Done: -2830.99470479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1275 1.2424 3.1526 7.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6453 -154.7583 -133.5995 5.9119 7.1427 -0.8258

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Energies

Energy Value Units
SCF Done: -2830.99470479 Eh
Zero-point correction 0.179885 Eh
Thermal correction to Energy 0.197499 Eh
Thermal correction to Enthalpy 0.198443 Eh
Thermal correction to Gibbs Free Energy 0.132271 Eh
Sum of electronic and zero-point Energies -2830.814819 Eh
Sum of electronic and thermal Energies -2830.797206 Eh
Sum of electronic and thermal Enthalpies -2830.796262 Eh
Sum of electronic and thermal Free Energies -2830.862434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1275 1.2424 3.1526 7.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6453 -154.7583 -133.5995 5.9119 7.1427 -0.8258

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Energies

Energy Value Units
SCF Done: -2830.99470479 Eh

Energy Value Units
HF -2830.9947048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1275 1.2424 3.1526 7.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6453 -154.7583 -133.5995 5.9119 7.1427 -0.8258

JOB |

Energies

Energy Value Units
SCF Done: -2830.99470479 Eh

Energy Value Units
HF -2830.9947048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1275 1.2424 3.1526 7.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6453 -154.7583 -133.5995 5.9119 7.1427 -0.8258

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2831.06128014 Eh

Energy Value Units
HF -2831.0612801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0040 1.2183 3.0940 6.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6619 -153.8514 -132.9526 5.9330 7.0380 -0.9065

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