GENERAL INFO

Title: fluxapyroxad_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250963
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H12F5N3O
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: -1432.28238289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3609 -12.9424 5.1571 13.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6054 -143.7258 -155.9115 18.2147 -13.1940 -11.6982

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Energies

Energy Value Units
SCF Done: -1432.28238289 Eh
Zero-point correction 0.274671 Eh
Thermal correction to Energy 0.298049 Eh
Thermal correction to Enthalpy 0.298993 Eh
Thermal correction to Gibbs Free Energy 0.218787 Eh
Sum of electronic and zero-point Energies -1432.007712 Eh
Sum of electronic and thermal Energies -1431.984334 Eh
Sum of electronic and thermal Enthalpies -1431.983390 Eh
Sum of electronic and thermal Free Energies -1432.063596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3609 -12.9424 5.1571 13.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6054 -143.7258 -155.9115 18.2147 -13.1940 -11.6982

JOB |

Energies

Energy Value Units
SCF Done: -1432.28238289 Eh

Energy Value Units
HF -1432.2823829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3609 -12.9424 5.1571 13.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6054 -143.7258 -155.9115 18.2147 -13.1940 -11.6982

JOB |

Energies

Energy Value Units
SCF Done: -1432.28238289 Eh

Energy Value Units
HF -1432.2823829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3609 -12.9424 5.1571 13.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6054 -143.7258 -155.9115 18.2147 -13.1940 -11.6982

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1432.37615491 Eh

Energy Value Units
HF -1432.3761549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2063 -12.5229 5.1399 13.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5673 -142.6123 -155.1213 18.0317 -13.0336 -11.4710

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