GENERAL INFO

Title: dichlofluanid_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400527
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

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Energies

Energy Value Units
SCF Done: -2426.39611979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7372 3.9855 4.8502 9.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4753 -136.2034 -131.5805 -0.4283 5.0992 -9.5140

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Energies

Energy Value Units
SCF Done: -2426.39611979 Eh
Zero-point correction 0.200806 Eh
Thermal correction to Energy 0.218975 Eh
Thermal correction to Enthalpy 0.219919 Eh
Thermal correction to Gibbs Free Energy 0.153527 Eh
Sum of electronic and zero-point Energies -2426.195314 Eh
Sum of electronic and thermal Energies -2426.177145 Eh
Sum of electronic and thermal Enthalpies -2426.176201 Eh
Sum of electronic and thermal Free Energies -2426.242593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7372 3.9855 4.8502 9.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4753 -136.2034 -131.5805 -0.4283 5.0992 -9.5140

JOB |

Energies

Energy Value Units
SCF Done: -2426.39611979 Eh

Energy Value Units
HF -2426.3961198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7372 3.9855 4.8502 9.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4753 -136.2034 -131.5805 -0.4283 5.0992 -9.5140

JOB |

Energies

Energy Value Units
SCF Done: -2426.39611979 Eh

Energy Value Units
HF -2426.3961198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7372 3.9855 4.8502 9.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4753 -136.2034 -131.5805 -0.4283 5.0992 -9.5140

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2426.51832656 Eh

Energy Value Units
HF -2426.5183266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6330 3.7531 4.6089 8.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9824 -135.0563 -130.7373 -0.4475 5.0785 -9.2442

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