GENERAL INFO

Title: fenbuconazole_CONF60_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466087
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H18ClN4
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: 1 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: -1414.21408440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4306 0.9060 -8.4994 18.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9600 -127.1918 -142.1589 8.8695 -25.8931 4.6274

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Energies

Energy Value Units
SCF Done: -1414.21408440 Eh
Zero-point correction 0.338154 Eh
Thermal correction to Energy 0.358580 Eh
Thermal correction to Enthalpy 0.359524 Eh
Thermal correction to Gibbs Free Energy 0.287026 Eh
Sum of electronic and zero-point Energies -1413.875931 Eh
Sum of electronic and thermal Energies -1413.855505 Eh
Sum of electronic and thermal Enthalpies -1413.854561 Eh
Sum of electronic and thermal Free Energies -1413.927059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4306 0.9060 -8.4994 18.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9601 -127.1918 -142.1589 8.8695 -25.8931 4.6274

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Energies

Energy Value Units
SCF Done: -1414.21408440 Eh

Energy Value Units
HF -1414.2140844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4306 0.9060 -8.4994 18.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9601 -127.1918 -142.1589 8.8695 -25.8931 4.6274

JOB |

Energies

Energy Value Units
SCF Done: -1414.21408440 Eh

Energy Value Units
HF -1414.2140844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4306 0.9060 -8.4994 18.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9601 -127.1918 -142.1589 8.8695 -25.8931 4.6274

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1414.28498069 Eh

Energy Value Units
HF -1414.2849807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4732 0.8850 -8.4572 18.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1251 -126.9552 -141.8290 8.3908 -26.0447 4.9002

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