GENERAL INFO

Title: tolylfluanid_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279955
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H13Cl2FN2O2S2
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: -2465.72829584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0107 -1.5365 -4.1078 9.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2866 -141.1877 -136.7169 4.5295 -2.4514 -10.0433

JOB |

Energies

Energy Value Units
SCF Done: -2465.72829584 Eh
Zero-point correction 0.227902 Eh
Thermal correction to Energy 0.248853 Eh
Thermal correction to Enthalpy 0.249797 Eh
Thermal correction to Gibbs Free Energy 0.176089 Eh
Sum of electronic and zero-point Energies -2465.500394 Eh
Sum of electronic and thermal Energies -2465.479443 Eh
Sum of electronic and thermal Enthalpies -2465.478499 Eh
Sum of electronic and thermal Free Energies -2465.552207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0107 -1.5365 -4.1078 9.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2866 -141.1878 -136.7169 4.5295 -2.4514 -10.0433

JOB |

Energies

Energy Value Units
SCF Done: -2465.72829584 Eh

Energy Value Units
HF -2465.7282958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0107 -1.5365 -4.1078 9.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2866 -141.1877 -136.7169 4.5295 -2.4514 -10.0433

JOB |

Energies

Energy Value Units
SCF Done: -2465.72829584 Eh

Energy Value Units
HF -2465.7282958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0107 -1.5365 -4.1078 9.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2866 -141.1877 -136.7169 4.5295 -2.4514 -10.0433

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2465.85272057 Eh

Energy Value Units
HF -2465.8527206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8790 -1.4127 -3.9162 8.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0212 -139.8831 -135.9984 4.4566 -2.4178 -9.8663

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