GENERAL INFO

Title: Pyflubumide_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347817
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C25H31F6N3O3
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: -1960.99828393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0215 2.2000 3.4307 4.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.2343 -234.5820 -198.0663 2.0965 -26.4495 -2.3100

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Energies

Energy Value Units
SCF Done: -1960.99828393 Eh
Zero-point correction 0.536963 Eh
Thermal correction to Energy 0.575228 Eh
Thermal correction to Enthalpy 0.576172 Eh
Thermal correction to Gibbs Free Energy 0.466614 Eh
Sum of electronic and zero-point Energies -1960.461321 Eh
Sum of electronic and thermal Energies -1960.423056 Eh
Sum of electronic and thermal Enthalpies -1960.422112 Eh
Sum of electronic and thermal Free Energies -1960.531670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0215 2.2000 3.4307 4.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.2343 -234.5820 -198.0663 2.0965 -26.4495 -2.3100

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Energies

Energy Value Units
SCF Done: -1960.99828393 Eh

Energy Value Units
HF -1960.9982839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0215 2.2000 3.4307 4.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.2343 -234.5820 -198.0663 2.0965 -26.4495 -2.3100

JOB |

Energies

Energy Value Units
SCF Done: -1960.99828392 Eh

Energy Value Units
HF -1960.9982839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0215 2.2000 3.4307 4.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.2343 -234.5820 -198.0663 2.0965 -26.4495 -2.3100

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1961.12680434 Eh

Energy Value Units
HF -1961.1268043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8906 2.2751 3.4657 4.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5418 -233.7126 -197.8963 2.0197 -26.0396 -2.2430

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