GENERAL INFO

Title: captan_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400553
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: -2332.03582057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8911 0.0150 -0.7689 4.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0842 -135.3693 -119.8928 0.0601 0.4808 -0.3025

JOB |

Energies

Energy Value Units
SCF Done: -2332.03582057 Eh
Zero-point correction 0.160370 Eh
Thermal correction to Energy 0.175760 Eh
Thermal correction to Enthalpy 0.176704 Eh
Thermal correction to Gibbs Free Energy 0.115840 Eh
Sum of electronic and zero-point Energies -2331.875451 Eh
Sum of electronic and thermal Energies -2331.860061 Eh
Sum of electronic and thermal Enthalpies -2331.859116 Eh
Sum of electronic and thermal Free Energies -2331.919981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8911 0.0150 -0.7689 4.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0842 -135.3693 -119.8928 0.0601 0.4808 -0.3025

JOB |

Energies

Energy Value Units
SCF Done: -2332.03582057 Eh

Energy Value Units
HF -2332.0358206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8911 0.0150 -0.7689 4.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0842 -135.3693 -119.8928 0.0601 0.4808 -0.3025

JOB |

Energies

Energy Value Units
SCF Done: -2332.03582057 Eh

Energy Value Units
HF -2332.0358206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8911 0.0150 -0.7689 4.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0842 -135.3693 -119.8928 0.0601 0.4808 -0.3025

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2332.09667888 Eh

Energy Value Units
HF -2332.0966789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7956 0.0142 -0.7962 4.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4887 -134.6506 -119.2004 0.0623 0.6872 -0.2980

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