GENERAL INFO

Title: flumetsulam_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431362
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H9F2N5O2S
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: -1485.06031367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9978 13.2092 1.6398 15.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4233 -135.9804 -132.7291 -1.6157 16.6091 4.2751

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Energies

Energy Value Units
SCF Done: -1485.06031367 Eh
Zero-point correction 0.211486 Eh
Thermal correction to Energy 0.229914 Eh
Thermal correction to Enthalpy 0.230858 Eh
Thermal correction to Gibbs Free Energy 0.162689 Eh
Sum of electronic and zero-point Energies -1484.848827 Eh
Sum of electronic and thermal Energies -1484.830399 Eh
Sum of electronic and thermal Enthalpies -1484.829455 Eh
Sum of electronic and thermal Free Energies -1484.897625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9978 13.2092 1.6398 15.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4233 -135.9804 -132.7291 -1.6157 16.6091 4.2751

JOB |

Energies

Energy Value Units
SCF Done: -1485.06031367 Eh

Energy Value Units
HF -1485.0603137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9978 13.2092 1.6398 15.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4233 -135.9804 -132.7291 -1.6157 16.6091 4.2751

JOB |

Energies

Energy Value Units
SCF Done: -1485.06031367 Eh

Energy Value Units
HF -1485.0603137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9978 13.2092 1.6398 15.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4233 -135.9804 -132.7291 -1.6157 16.6091 4.2751

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1485.18802198 Eh

Energy Value Units
HF -1485.188022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7962 12.7767 1.5341 14.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7651 -135.2103 -131.5648 -0.9871 16.2025 4.2781

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