GENERAL INFO

Title: pyraziflumid_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423811
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H10F5N3O
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

JOB |

Energies

Energy Value Units
SCF Done: -1431.08669288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2550 -8.1873 3.8738 9.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8230 -140.2339 -156.1067 16.4098 -13.9256 -17.9928

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Energies

Energy Value Units
SCF Done: -1431.08669288 Eh
Zero-point correction 0.251795 Eh
Thermal correction to Energy 0.273448 Eh
Thermal correction to Enthalpy 0.274392 Eh
Thermal correction to Gibbs Free Energy 0.199065 Eh
Sum of electronic and zero-point Energies -1430.834898 Eh
Sum of electronic and thermal Energies -1430.813245 Eh
Sum of electronic and thermal Enthalpies -1430.812301 Eh
Sum of electronic and thermal Free Energies -1430.887628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2550 -8.1873 3.8738 9.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8230 -140.2339 -156.1067 16.4098 -13.9256 -17.9928

JOB |

Energies

Energy Value Units
SCF Done: -1431.08669288 Eh

Energy Value Units
HF -1431.0866929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2550 -8.1873 3.8738 9.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8230 -140.2339 -156.1067 16.4098 -13.9256 -17.9928

JOB |

Energies

Energy Value Units
SCF Done: -1431.08669288 Eh

Energy Value Units
HF -1431.0866929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2550 -8.1873 3.8738 9.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8230 -140.2339 -156.1067 16.4098 -13.9256 -17.9928

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1431.18241264 Eh

Energy Value Units
HF -1431.1824126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1264 -7.9063 3.8730 9.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9924 -139.4382 -155.2184 15.9255 -13.5207 -17.3992

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