GENERAL INFO

Title: Fenpropathrin_CONF103_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452664
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: -1132.95528301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2496 3.9438 -1.8812 5.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3270 -153.3187 -167.8668 -6.7372 -9.5115 15.6459

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Energies

Energy Value Units
SCF Done: -1132.95528301 Eh
Zero-point correction 0.398535 Eh
Thermal correction to Energy 0.422580 Eh
Thermal correction to Enthalpy 0.423524 Eh
Thermal correction to Gibbs Free Energy 0.343899 Eh
Sum of electronic and zero-point Energies -1132.556748 Eh
Sum of electronic and thermal Energies -1132.532703 Eh
Sum of electronic and thermal Enthalpies -1132.531759 Eh
Sum of electronic and thermal Free Energies -1132.611384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2496 3.9438 -1.8812 5.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3271 -153.3187 -167.8668 -6.7372 -9.5115 15.6459

JOB |

Energies

Energy Value Units
SCF Done: -1132.95528301 Eh

Energy Value Units
HF -1132.955283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2496 3.9438 -1.8812 5.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3271 -153.3187 -167.8668 -6.7372 -9.5115 15.6459

JOB |

Energies

Energy Value Units
SCF Done: -1132.95528301 Eh

Energy Value Units
HF -1132.955283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2496 3.9438 -1.8812 5.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3271 -153.3187 -167.8668 -6.7372 -9.5115 15.6459

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1133.03289576 Eh

Energy Value Units
HF -1133.0328958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1843 4.0025 -1.9182 5.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9550 -153.5569 -167.5759 -6.1478 -9.6966 15.3607

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