GENERAL INFO

Title: flutolanil_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424141
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H16F3NO2
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: -1162.58735010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5357 5.7196 1.2938 6.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0465 -122.3020 -136.8699 18.2653 4.2004 -0.8496

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Energies

Energy Value Units
SCF Done: -1162.58735010 Eh
Zero-point correction 0.300109 Eh
Thermal correction to Energy 0.320995 Eh
Thermal correction to Enthalpy 0.321939 Eh
Thermal correction to Gibbs Free Energy 0.247915 Eh
Sum of electronic and zero-point Energies -1162.287241 Eh
Sum of electronic and thermal Energies -1162.266355 Eh
Sum of electronic and thermal Enthalpies -1162.265411 Eh
Sum of electronic and thermal Free Energies -1162.339436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5357 5.7196 1.2938 6.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0465 -122.3020 -136.8698 18.2653 4.2004 -0.8496

JOB |

Energies

Energy Value Units
SCF Done: -1162.58735010 Eh

Energy Value Units
HF -1162.5873501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5357 5.7196 1.2938 6.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0465 -122.3020 -136.8699 18.2653 4.2004 -0.8496

JOB |

Energies

Energy Value Units
SCF Done: -1162.58735010 Eh

Energy Value Units
HF -1162.5873501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5357 5.7196 1.2938 6.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0465 -122.3020 -136.8699 18.2653 4.2004 -0.8496

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1162.66542683 Eh

Energy Value Units
HF -1162.6654268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3735 5.5389 1.2197 6.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6979 -122.2800 -136.3152 17.9322 4.0242 -0.7324

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