GENERAL INFO

Title: Methoxyfenozide_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344599
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H28N2O3
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

JOB |

Energies

Energy Value Units
SCF Done: -1190.80104730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0923 -3.3686 6.4021 10.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9402 -147.7294 -163.5748 11.8915 -2.3187 -8.2331

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Energies

Energy Value Units
SCF Done: -1190.80104730 Eh
Zero-point correction 0.460291 Eh
Thermal correction to Energy 0.488638 Eh
Thermal correction to Enthalpy 0.489582 Eh
Thermal correction to Gibbs Free Energy 0.399627 Eh
Sum of electronic and zero-point Energies -1190.340756 Eh
Sum of electronic and thermal Energies -1190.312409 Eh
Sum of electronic and thermal Enthalpies -1190.311465 Eh
Sum of electronic and thermal Free Energies -1190.401420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0923 -3.3686 6.4021 10.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9401 -147.7294 -163.5748 11.8915 -2.3187 -8.2331

JOB |

Energies

Energy Value Units
SCF Done: -1190.80104730 Eh

Energy Value Units
HF -1190.8010473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0923 -3.3686 6.4021 10.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9402 -147.7294 -163.5748 11.8915 -2.3187 -8.2331

JOB |

Energies

Energy Value Units
SCF Done: -1190.80104730 Eh

Energy Value Units
HF -1190.8010473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0923 -3.3686 6.4021 10.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9402 -147.7294 -163.5748 11.8915 -2.3187 -8.2331

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1190.88047653 Eh

Energy Value Units
HF -1190.8804765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0031 -3.2414 6.2978 9.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1654 -147.9017 -163.3450 11.9347 -2.6574 -7.9742

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