GENERAL INFO

Title: captafol_cis_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280047
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: -2830.99322320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9810 1.0056 2.6039 6.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8349 -152.9019 -136.8848 -6.8515 -6.5386 -5.8642

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Energies

Energy Value Units
SCF Done: -2830.99322320 Eh
Zero-point correction 0.179798 Eh
Thermal correction to Energy 0.197608 Eh
Thermal correction to Enthalpy 0.198552 Eh
Thermal correction to Gibbs Free Energy 0.131660 Eh
Sum of electronic and zero-point Energies -2830.813425 Eh
Sum of electronic and thermal Energies -2830.795616 Eh
Sum of electronic and thermal Enthalpies -2830.794671 Eh
Sum of electronic and thermal Free Energies -2830.861564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9810 1.0056 2.6039 6.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8349 -152.9019 -136.8848 -6.8515 -6.5386 -5.8642

JOB |

Energies

Energy Value Units
SCF Done: -2830.99322320 Eh

Energy Value Units
HF -2830.9932232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9810 1.0056 2.6039 6.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8349 -152.9019 -136.8848 -6.8515 -6.5386 -5.8642

JOB |

Energies

Energy Value Units
SCF Done: -2830.99322320 Eh

Energy Value Units
HF -2830.9932232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9810 1.0056 2.6039 6.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8349 -152.9019 -136.8848 -6.8515 -6.5386 -5.8642

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2831.05983875 Eh

Energy Value Units
HF -2831.0598388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8523 0.9908 2.5727 6.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0599 -151.9828 -136.1674 -6.8445 -6.4641 -5.8520

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