GENERAL INFO

Title: dichlofluanid_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400529
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl2FN2O2S2
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: -2426.39451607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0697 2.5338 -3.7485 7.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5140 -132.9985 -129.3230 2.3073 6.8184 5.5259

JOB |

Energies

Energy Value Units
SCF Done: -2426.39451607 Eh
Zero-point correction 0.200636 Eh
Thermal correction to Energy 0.219740 Eh
Thermal correction to Enthalpy 0.220684 Eh
Thermal correction to Gibbs Free Energy 0.151507 Eh
Sum of electronic and zero-point Energies -2426.193880 Eh
Sum of electronic and thermal Energies -2426.174776 Eh
Sum of electronic and thermal Enthalpies -2426.173832 Eh
Sum of electronic and thermal Free Energies -2426.243009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0697 2.5338 -3.7485 7.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5140 -132.9985 -129.3230 2.3073 6.8184 5.5259

JOB |

Energies

Energy Value Units
SCF Done: -2426.39451607 Eh

Energy Value Units
HF -2426.3945161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0697 2.5338 -3.7485 7.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5140 -132.9985 -129.3230 2.3073 6.8184 5.5259

JOB |

Energies

Energy Value Units
SCF Done: -2426.39451607 Eh

Energy Value Units
HF -2426.3945161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0697 2.5338 -3.7485 7.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5140 -132.9985 -129.3230 2.3073 6.8184 5.5259

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2426.51621824 Eh

Energy Value Units
HF -2426.5162182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0096 2.4711 -3.5734 7.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1512 -132.0816 -128.6030 2.3007 6.7295 5.4973

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