GENERAL INFO

Title: tolylfluanid_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400491
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

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Energies

Energy Value Units
SCF Done: -2465.72760851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4795 -2.5216 4.9512 8.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9707 -147.1216 -135.6340 -0.1232 3.0056 13.6110

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Energies

Energy Value Units
SCF Done: -2465.72760851 Eh
Zero-point correction 0.227985 Eh
Thermal correction to Energy 0.248853 Eh
Thermal correction to Enthalpy 0.249797 Eh
Thermal correction to Gibbs Free Energy 0.176906 Eh
Sum of electronic and zero-point Energies -2465.499623 Eh
Sum of electronic and thermal Energies -2465.478756 Eh
Sum of electronic and thermal Enthalpies -2465.477812 Eh
Sum of electronic and thermal Free Energies -2465.550702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4795 -2.5216 4.9512 8.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9707 -147.1216 -135.6340 -0.1232 3.0056 13.6110

JOB |

Energies

Energy Value Units
SCF Done: -2465.72760851 Eh

Energy Value Units
HF -2465.7276085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4795 -2.5216 4.9512 8.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9707 -147.1216 -135.6340 -0.1232 3.0056 13.6110

JOB |

Energies

Energy Value Units
SCF Done: -2465.72760851 Eh

Energy Value Units
HF -2465.7276085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4795 -2.5216 4.9512 8.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9707 -147.1216 -135.6340 -0.1232 3.0056 13.6110

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2465.85183058 Eh

Energy Value Units
HF -2465.8518306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3711 -2.3598 4.8806 8.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5537 -145.7285 -134.9804 -0.1083 2.7250 13.1209

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