GENERAL INFO

Title: Fenpyroximate_E_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346448
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H19N3O4
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: -1239.06739513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2274 2.7016 3.2001 4.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8161 -151.8824 -155.9264 13.2721 10.9567 -0.9351

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Energies

Energy Value Units
SCF Done: -1239.06739513 Eh
Zero-point correction 0.359739 Eh
Thermal correction to Energy 0.384281 Eh
Thermal correction to Enthalpy 0.385226 Eh
Thermal correction to Gibbs Free Energy 0.302383 Eh
Sum of electronic and zero-point Energies -1238.707656 Eh
Sum of electronic and thermal Energies -1238.683114 Eh
Sum of electronic and thermal Enthalpies -1238.682170 Eh
Sum of electronic and thermal Free Energies -1238.765012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2274 2.7016 3.2001 4.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8161 -151.8824 -155.9264 13.2722 10.9567 -0.9351

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Energies

Energy Value Units
SCF Done: -1239.06739513 Eh

Energy Value Units
HF -1239.0673951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2274 2.7016 3.2001 4.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8161 -151.8823 -155.9264 13.2722 10.9567 -0.9351

JOB |

Energies

Energy Value Units
SCF Done: -1239.06739513 Eh

Energy Value Units
HF -1239.0673951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2274 2.7016 3.2001 4.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8161 -151.8823 -155.9264 13.2722 10.9567 -0.9351

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1239.15315246 Eh

Energy Value Units
HF -1239.1531525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1649 2.6976 3.1762 4.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8647 -151.8780 -155.7510 12.9081 11.3402 -0.9473

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