GENERAL INFO

Title: Fenpropathrin_CONF102_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452663
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: -1132.95528528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3427 3.9441 -1.9033 5.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3238 -153.3974 -167.7703 -6.6335 -9.5088 15.7585

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Energies

Energy Value Units
SCF Done: -1132.95528528 Eh
Zero-point correction 0.398651 Eh
Thermal correction to Energy 0.423572 Eh
Thermal correction to Enthalpy 0.424516 Eh
Thermal correction to Gibbs Free Energy 0.341621 Eh
Sum of electronic and zero-point Energies -1132.556634 Eh
Sum of electronic and thermal Energies -1132.531714 Eh
Sum of electronic and thermal Enthalpies -1132.530770 Eh
Sum of electronic and thermal Free Energies -1132.613664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3427 3.9441 -1.9033 5.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3238 -153.3974 -167.7703 -6.6335 -9.5089 15.7585

JOB |

Energies

Energy Value Units
SCF Done: -1132.95528528 Eh

Energy Value Units
HF -1132.9552853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3427 3.9441 -1.9033 5.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3238 -153.3974 -167.7703 -6.6335 -9.5089 15.7585

JOB |

Energies

Energy Value Units
SCF Done: -1132.95528528 Eh

Energy Value Units
HF -1132.9552853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3427 3.9441 -1.9033 5.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3238 -153.3974 -167.7703 -6.6335 -9.5089 15.7585

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1133.03288883 Eh

Energy Value Units
HF -1133.0328888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2726 4.0050 -1.9372 5.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9336 -153.6255 -167.4882 -6.0346 -9.6898 15.4745

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