GENERAL INFO

Title: Methoxyfenozide_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344597
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

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Energies

Energy Value Units
SCF Done: -1190.80011727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0451 2.4406 -6.5258 9.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3730 -143.7101 -161.3644 6.3772 3.5814 4.7501

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Energies

Energy Value Units
SCF Done: -1190.80011727 Eh
Zero-point correction 0.459791 Eh
Thermal correction to Energy 0.488307 Eh
Thermal correction to Enthalpy 0.489251 Eh
Thermal correction to Gibbs Free Energy 0.398303 Eh
Sum of electronic and zero-point Energies -1190.340326 Eh
Sum of electronic and thermal Energies -1190.311810 Eh
Sum of electronic and thermal Enthalpies -1190.310866 Eh
Sum of electronic and thermal Free Energies -1190.401814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0451 2.4406 -6.5258 9.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3730 -143.7101 -161.3644 6.3772 3.5814 4.7501

JOB |

Energies

Energy Value Units
SCF Done: -1190.80011727 Eh

Energy Value Units
HF -1190.8001173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0451 2.4406 -6.5258 9.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3730 -143.7101 -161.3644 6.3772 3.5814 4.7501

JOB |

Energies

Energy Value Units
SCF Done: -1190.80011727 Eh

Energy Value Units
HF -1190.8001173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0451 2.4406 -6.5258 9.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3730 -143.7101 -161.3644 6.3772 3.5814 4.7501

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1190.87955401 Eh

Energy Value Units
HF -1190.879554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9836 2.3192 -6.4454 9.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1603 -143.8619 -161.1549 5.7062 3.7748 4.7936

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