GENERAL INFO

Title: fenbuconazole_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432368
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

JOB |

Energies

Energy Value Units
SCF Done: -1413.78448968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8083 -5.7715 -3.3100 7.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9184 -158.2149 -155.8503 14.7943 8.2949 2.2071

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Energies

Energy Value Units
SCF Done: -1413.78448968 Eh
Zero-point correction 0.323379 Eh
Thermal correction to Energy 0.344243 Eh
Thermal correction to Enthalpy 0.345187 Eh
Thermal correction to Gibbs Free Energy 0.268768 Eh
Sum of electronic and zero-point Energies -1413.461111 Eh
Sum of electronic and thermal Energies -1413.440247 Eh
Sum of electronic and thermal Enthalpies -1413.439303 Eh
Sum of electronic and thermal Free Energies -1413.515722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8083 -5.7715 -3.3100 7.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9184 -158.2149 -155.8503 14.7943 8.2949 2.2071

JOB |

Energies

Energy Value Units
SCF Done: -1413.78448968 Eh

Energy Value Units
HF -1413.7844897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8083 -5.7715 -3.3100 7.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9184 -158.2149 -155.8503 14.7943 8.2949 2.2071

JOB |

Energies

Energy Value Units
SCF Done: -1413.78448968 Eh

Energy Value Units
HF -1413.7844897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8083 -5.7715 -3.3100 7.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9184 -158.2149 -155.8503 14.7943 8.2949 2.2071

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1413.85380558 Eh

Energy Value Units
HF -1413.8538056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7936 -5.7150 -3.3211 7.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8133 -157.7208 -155.6494 14.4978 8.5143 1.9622

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