GENERAL INFO

Title: dichlofluanid_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400530
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: -2426.39603027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8572 3.4456 5.2166 7.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7327 -139.1054 -129.3172 -4.7079 -8.0649 -11.6495

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Energies

Energy Value Units
SCF Done: -2426.39603027 Eh
Zero-point correction 0.200936 Eh
Thermal correction to Energy 0.219898 Eh
Thermal correction to Enthalpy 0.220842 Eh
Thermal correction to Gibbs Free Energy 0.152738 Eh
Sum of electronic and zero-point Energies -2426.195094 Eh
Sum of electronic and thermal Energies -2426.176132 Eh
Sum of electronic and thermal Enthalpies -2426.175188 Eh
Sum of electronic and thermal Free Energies -2426.243293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8572 3.4456 5.2166 7.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7327 -139.1054 -129.3172 -4.7079 -8.0649 -11.6495

JOB |

Energies

Energy Value Units
SCF Done: -2426.39603027 Eh

Energy Value Units
HF -2426.3960303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8572 3.4456 5.2166 7.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7327 -139.1054 -129.3172 -4.7079 -8.0649 -11.6495

JOB |

Energies

Energy Value Units
SCF Done: -2426.39603027 Eh

Energy Value Units
HF -2426.3960303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8572 3.4456 5.2166 7.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7327 -139.1054 -129.3172 -4.7079 -8.0649 -11.6495

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2426.51801065 Eh

Energy Value Units
HF -2426.5180106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8055 3.2728 5.1349 7.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1645 -137.8196 -128.6351 -4.4556 -7.5956 -11.2553

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