GENERAL INFO

Title: Methoxyfenozide_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344598
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: -1190.80011732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0461 2.4397 -6.5254 9.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3813 -143.7088 -161.3634 6.3733 3.5664 4.7502

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Energies

Energy Value Units
SCF Done: -1190.80011732 Eh
Zero-point correction 0.459787 Eh
Thermal correction to Energy 0.488307 Eh
Thermal correction to Enthalpy 0.489251 Eh
Thermal correction to Gibbs Free Energy 0.398267 Eh
Sum of electronic and zero-point Energies -1190.340330 Eh
Sum of electronic and thermal Energies -1190.311811 Eh
Sum of electronic and thermal Enthalpies -1190.310866 Eh
Sum of electronic and thermal Free Energies -1190.401851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0461 2.4397 -6.5254 9.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3813 -143.7088 -161.3634 6.3733 3.5664 4.7502

JOB |

Energies

Energy Value Units
SCF Done: -1190.80011732 Eh

Energy Value Units
HF -1190.8001173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0461 2.4397 -6.5254 9.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3813 -143.7088 -161.3634 6.3733 3.5664 4.7502

JOB |

Energies

Energy Value Units
SCF Done: -1190.80011732 Eh

Energy Value Units
HF -1190.8001173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0461 2.4397 -6.5254 9.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3813 -143.7088 -161.3634 6.3733 3.5664 4.7502

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1190.87955436 Eh

Energy Value Units
HF -1190.8795544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9846 2.3183 -6.4450 9.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1685 -143.8607 -161.1538 5.7024 3.7603 4.7937

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