GENERAL INFO

Title: captan_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400551
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H8Cl3NO2S
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: -2332.03566033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9323 0.3750 0.2795 4.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3441 -135.6564 -117.6045 1.6913 -2.0467 3.8742

JOB |

Energies

Energy Value Units
SCF Done: -2332.03566033 Eh
Zero-point correction 0.160390 Eh
Thermal correction to Energy 0.175832 Eh
Thermal correction to Enthalpy 0.176776 Eh
Thermal correction to Gibbs Free Energy 0.115521 Eh
Sum of electronic and zero-point Energies -2331.875270 Eh
Sum of electronic and thermal Energies -2331.859828 Eh
Sum of electronic and thermal Enthalpies -2331.858884 Eh
Sum of electronic and thermal Free Energies -2331.920139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9323 0.3750 0.2795 4.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3441 -135.6564 -117.6045 1.6913 -2.0467 3.8742

JOB |

Energies

Energy Value Units
SCF Done: -2332.03566033 Eh

Energy Value Units
HF -2332.0356603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9323 0.3750 0.2795 4.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3441 -135.6564 -117.6045 1.6913 -2.0467 3.8742

JOB |

Energies

Energy Value Units
SCF Done: -2332.03566033 Eh

Energy Value Units
HF -2332.0356603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9323 0.3750 0.2795 4.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3441 -135.6564 -117.6045 1.6913 -2.0467 3.8742

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2332.09659218 Eh

Energy Value Units
HF -2332.0965922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8568 0.3749 0.3060 4.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7052 -134.9248 -117.0212 1.7490 -2.2422 3.8264

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