GENERAL INFO

Title: Fenpropathrin_CONF108_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452665
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: -1132.95528219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1393 3.9456 -1.8651 5.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3920 -153.1550 -167.9785 -6.8580 -9.4612 15.5752

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Energies

Energy Value Units
SCF Done: -1132.95528219 Eh
Zero-point correction 0.398450 Eh
Thermal correction to Energy 0.423472 Eh
Thermal correction to Enthalpy 0.424416 Eh
Thermal correction to Gibbs Free Energy 0.340552 Eh
Sum of electronic and zero-point Energies -1132.556832 Eh
Sum of electronic and thermal Energies -1132.531811 Eh
Sum of electronic and thermal Enthalpies -1132.530866 Eh
Sum of electronic and thermal Free Energies -1132.614730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1393 3.9456 -1.8651 5.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3920 -153.1550 -167.9785 -6.8581 -9.4612 15.5752

JOB |

Energies

Energy Value Units
SCF Done: -1132.95528219 Eh

Energy Value Units
HF -1132.9552822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1393 3.9456 -1.8651 5.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3920 -153.1550 -167.9785 -6.8580 -9.4612 15.5752

JOB |

Energies

Energy Value Units
SCF Done: -1132.95528219 Eh

Energy Value Units
HF -1132.9552822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1393 3.9456 -1.8651 5.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3920 -153.1550 -167.9785 -6.8580 -9.4612 15.5752

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1133.03290485 Eh

Energy Value Units
HF -1133.0329048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0788 4.0017 -1.9053 5.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0338 -153.4073 -167.6780 -6.2809 -9.6523 15.2888

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