GENERAL INFO

Title: fluometuron_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245514
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H11F3N2O
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: -872.272024088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4611 7.1111 -1.4286 10.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2820 -87.6893 -97.3069 0.5823 -4.4297 2.5111

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Energies

Energy Value Units
SCF Done: -872.272024088 Eh
Zero-point correction 0.203818 Eh
Thermal correction to Energy 0.219361 Eh
Thermal correction to Enthalpy 0.220305 Eh
Thermal correction to Gibbs Free Energy 0.158688 Eh
Sum of electronic and zero-point Energies -872.068206 Eh
Sum of electronic and thermal Energies -872.052663 Eh
Sum of electronic and thermal Enthalpies -872.051719 Eh
Sum of electronic and thermal Free Energies -872.113336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4611 7.1111 -1.4286 10.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2820 -87.6893 -97.3069 0.5823 -4.4297 2.5111

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Energies

Energy Value Units
SCF Done: -872.272024088 Eh

Energy Value Units
HF -872.2720241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4611 7.1111 -1.4286 10.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2820 -87.6893 -97.3069 0.5823 -4.4297 2.5111

JOB |

Energies

Energy Value Units
SCF Done: -872.272024088 Eh

Energy Value Units
HF -872.2720241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4611 7.1111 -1.4286 10.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2820 -87.6893 -97.3069 0.5823 -4.4297 2.5111

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -872.329926263 Eh

Energy Value Units
HF -872.3299263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3395 6.9304 -1.4216 10.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2605 -87.6430 -96.7036 0.7236 -4.3851 2.4915

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