GENERAL INFO

Title: Methoxyfenozide_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344595
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: -1190.80009324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0266 2.4089 -6.5032 9.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2910 -144.0161 -161.4164 6.7667 3.9870 4.4519

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Energies

Energy Value Units
SCF Done: -1190.80009324 Eh
Zero-point correction 0.459746 Eh
Thermal correction to Energy 0.488339 Eh
Thermal correction to Enthalpy 0.489283 Eh
Thermal correction to Gibbs Free Energy 0.397196 Eh
Sum of electronic and zero-point Energies -1190.340347 Eh
Sum of electronic and thermal Energies -1190.311754 Eh
Sum of electronic and thermal Enthalpies -1190.310810 Eh
Sum of electronic and thermal Free Energies -1190.402897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0266 2.4089 -6.5032 9.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2910 -144.0161 -161.4164 6.7667 3.9870 4.4519

JOB |

Energies

Energy Value Units
SCF Done: -1190.80009324 Eh

Energy Value Units
HF -1190.8000932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0266 2.4089 -6.5032 9.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2910 -144.0160 -161.4164 6.7667 3.9870 4.4519

JOB |

Energies

Energy Value Units
SCF Done: -1190.80009324 Eh

Energy Value Units
HF -1190.8000932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0266 2.4089 -6.5032 9.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2910 -144.0160 -161.4164 6.7667 3.9870 4.4519

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1190.87952343 Eh

Energy Value Units
HF -1190.8795234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9671 2.2872 -6.4185 9.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1021 -144.1524 -161.2100 6.0989 4.1397 4.5175

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