GENERAL INFO

Title: Fenpropathrin_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452661
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: -1132.95528258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2103 3.9438 -1.8765 5.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3592 -153.2118 -167.9215 -6.7809 -9.4723 15.6282

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Energies

Energy Value Units
SCF Done: -1132.95528258 Eh
Zero-point correction 0.398479 Eh
Thermal correction to Energy 0.422549 Eh
Thermal correction to Enthalpy 0.423493 Eh
Thermal correction to Gibbs Free Energy 0.343659 Eh
Sum of electronic and zero-point Energies -1132.556804 Eh
Sum of electronic and thermal Energies -1132.532734 Eh
Sum of electronic and thermal Enthalpies -1132.531789 Eh
Sum of electronic and thermal Free Energies -1132.611624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2103 3.9438 -1.8765 5.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3592 -153.2118 -167.9215 -6.7809 -9.4723 15.6282

JOB |

Energies

Energy Value Units
SCF Done: -1132.95528258 Eh

Energy Value Units
HF -1132.9552826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2103 3.9438 -1.8765 5.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3592 -153.2118 -167.9215 -6.7809 -9.4723 15.6282

JOB |

Energies

Energy Value Units
SCF Done: -1132.95528258 Eh

Energy Value Units
HF -1132.9552826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2103 3.9438 -1.8765 5.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3592 -153.2118 -167.9215 -6.7809 -9.4723 15.6282

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1133.03289869 Eh

Energy Value Units
HF -1133.0328987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1467 4.0016 -1.9147 5.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9911 -153.4561 -167.6270 -6.1967 -9.6606 15.3423

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