GENERAL INFO

Title: isoflucypram_CONF88_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424076
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H21ClF3N3O
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: -1736.28796276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5501 -9.1211 5.3132 10.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2700 -164.5417 -176.9139 -6.3870 12.4730 1.3520

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Energies

Energy Value Units
SCF Done: -1736.28796276 Eh
Zero-point correction 0.376136 Eh
Thermal correction to Energy 0.402746 Eh
Thermal correction to Enthalpy 0.403690 Eh
Thermal correction to Gibbs Free Energy 0.316886 Eh
Sum of electronic and zero-point Energies -1735.911826 Eh
Sum of electronic and thermal Energies -1735.885217 Eh
Sum of electronic and thermal Enthalpies -1735.884273 Eh
Sum of electronic and thermal Free Energies -1735.971077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5501 -9.1211 5.3132 10.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2700 -164.5417 -176.9139 -6.3870 12.4730 1.3520

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Energies

Energy Value Units
SCF Done: -1736.28796276 Eh

Energy Value Units
HF -1736.2879628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5501 -9.1211 5.3132 10.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2700 -164.5417 -176.9139 -6.3870 12.4730 1.3520

JOB |

Energies

Energy Value Units
SCF Done: -1736.28796276 Eh

Energy Value Units
HF -1736.2879628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5501 -9.1211 5.3132 10.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2700 -164.5417 -176.9139 -6.3870 12.4730 1.3520

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1736.37632139 Eh

Energy Value Units
HF -1736.3763214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4327 -9.0868 5.1848 10.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0330 -164.0775 -176.1290 -6.5382 12.2633 1.1796

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