GENERAL INFO

Title: pyraziflumid_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423810
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: -1431.08669294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2535 -8.1866 3.8749 9.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8119 -140.2457 -156.1044 -16.4076 13.9305 -17.9877

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Energies

Energy Value Units
SCF Done: -1431.08669294 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 0.199070 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 -1430.812300 Eh
Sum of electronic and thermal Free Energies -1430.887623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2535 -8.1866 3.8749 9.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8119 -140.2458 -156.1044 -16.4076 13.9305 -17.9877

JOB |

Energies

Energy Value Units
SCF Done: -1431.08669294 Eh

Energy Value Units
HF -1431.0866929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2535 -8.1866 3.8749 9.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8119 -140.2457 -156.1044 -16.4076 13.9305 -17.9877

JOB |

Energies

Energy Value Units
SCF Done: -1431.08669294 Eh

Energy Value Units
HF -1431.0866929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2535 -8.1866 3.8749 9.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8119 -140.2457 -156.1044 -16.4076 13.9305 -17.9877

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1431.18241287 Eh

Energy Value Units
HF -1431.1824129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1250 -7.9055 3.8741 9.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9815 -139.4497 -155.2162 -15.9235 13.5253 -17.3943

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