GENERAL INFO

Title: Fenpropathrin_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452662
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H23NO3
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: -1132.95529381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0973 4.0103 -1.7650 5.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3492 -155.4291 -167.5740 -6.7856 -9.9576 15.3838

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Energies

Energy Value Units
SCF Done: -1132.95529381 Eh
Zero-point correction 0.398655 Eh
Thermal correction to Energy 0.423596 Eh
Thermal correction to Enthalpy 0.424540 Eh
Thermal correction to Gibbs Free Energy 0.341765 Eh
Sum of electronic and zero-point Energies -1132.556639 Eh
Sum of electronic and thermal Energies -1132.531698 Eh
Sum of electronic and thermal Enthalpies -1132.530754 Eh
Sum of electronic and thermal Free Energies -1132.613528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0973 4.0103 -1.7650 5.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3492 -155.4291 -167.5740 -6.7856 -9.9576 15.3838

JOB |

Energies

Energy Value Units
SCF Done: -1132.95529381 Eh

Energy Value Units
HF -1132.9552938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0973 4.0103 -1.7650 5.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3492 -155.4291 -167.5740 -6.7856 -9.9576 15.3838

JOB |

Energies

Energy Value Units
SCF Done: -1132.95529381 Eh

Energy Value Units
HF -1132.9552938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0973 4.0103 -1.7650 5.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3492 -155.4291 -167.5740 -6.7856 -9.9576 15.3838

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1133.03293738 Eh

Energy Value Units
HF -1133.0329374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0421 4.0667 -1.8058 5.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0617 -155.6380 -167.2666 -6.1855 -10.1170 15.1031

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