GENERAL INFO

Title: fenbuconazole_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432370
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17ClN4
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: -1413.78658907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9965 1.9427 -6.1989 7.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9836 -152.5016 -139.8854 -1.5101 7.9401 -15.9927

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Energies

Energy Value Units
SCF Done: -1413.78658907 Eh
Zero-point correction 0.323764 Eh
Thermal correction to Energy 0.344234 Eh
Thermal correction to Enthalpy 0.345178 Eh
Thermal correction to Gibbs Free Energy 0.271903 Eh
Sum of electronic and zero-point Energies -1413.462825 Eh
Sum of electronic and thermal Energies -1413.442355 Eh
Sum of electronic and thermal Enthalpies -1413.441411 Eh
Sum of electronic and thermal Free Energies -1413.514686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9965 1.9427 -6.1989 7.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9836 -152.5016 -139.8853 -1.5100 7.9401 -15.9927

JOB |

Energies

Energy Value Units
SCF Done: -1413.78658907 Eh

Energy Value Units
HF -1413.7865891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9965 1.9427 -6.1989 7.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9836 -152.5016 -139.8854 -1.5101 7.9401 -15.9927

JOB |

Energies

Energy Value Units
SCF Done: -1413.78658907 Eh

Energy Value Units
HF -1413.7865891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9965 1.9427 -6.1989 7.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9836 -152.5016 -139.8854 -1.5101 7.9401 -15.9927

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1413.85601541 Eh

Energy Value Units
HF -1413.8560154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9712 1.9102 -6.1720 7.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1363 -152.1472 -139.8986 -1.1272 8.1276 -15.8511

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