GENERAL INFO

Title: captan_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400554
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: -2332.03685740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6392 0.0005 -2.6055 5.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1403 -135.2922 -114.5877 -0.0053 5.9488 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -2332.03685740 Eh
Zero-point correction 0.160106 Eh
Thermal correction to Energy 0.174630 Eh
Thermal correction to Enthalpy 0.175575 Eh
Thermal correction to Gibbs Free Energy 0.116842 Eh
Sum of electronic and zero-point Energies -2331.876751 Eh
Sum of electronic and thermal Energies -2331.862227 Eh
Sum of electronic and thermal Enthalpies -2331.861283 Eh
Sum of electronic and thermal Free Energies -2331.920015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6392 0.0005 -2.6055 5.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1403 -135.2922 -114.5877 -0.0053 5.9488 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -2332.03685740 Eh

Energy Value Units
HF -2332.0368574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6392 0.0005 -2.6055 5.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1403 -135.2922 -114.5877 -0.0053 5.9488 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -2332.03685740 Eh

Energy Value Units
HF -2332.0368574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6392 0.0005 -2.6055 5.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1403 -135.2922 -114.5877 -0.0053 5.9488 0.0031

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2332.09773785 Eh

Energy Value Units
HF -2332.0977379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5509 0.0005 -2.5977 5.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2899 -134.6104 -114.0219 -0.0053 5.8464 0.0031

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