GENERAL INFO

Title: Pyriproxyfen_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351520
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H19NO3
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: -1054.31637717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0516 3.1220 -0.1064 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1134 -141.5174 -137.6504 -6.7321 2.4133 5.7694

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Energies

Energy Value Units
SCF Done: -1054.31637717 Eh
Zero-point correction 0.346583 Eh
Thermal correction to Energy 0.366995 Eh
Thermal correction to Enthalpy 0.367939 Eh
Thermal correction to Gibbs Free Energy 0.294191 Eh
Sum of electronic and zero-point Energies -1053.969794 Eh
Sum of electronic and thermal Energies -1053.949382 Eh
Sum of electronic and thermal Enthalpies -1053.948438 Eh
Sum of electronic and thermal Free Energies -1054.022186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0516 3.1220 -0.1064 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1134 -141.5174 -137.6504 -6.7321 2.4133 5.7694

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Energies

Energy Value Units
SCF Done: -1054.31637717 Eh

Energy Value Units
HF -1054.3163772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0516 3.1220 -0.1064 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1134 -141.5174 -137.6504 -6.7321 2.4133 5.7694

JOB |

Energies

Energy Value Units
SCF Done: -1054.31637717 Eh

Energy Value Units
HF -1054.3163772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0516 3.1220 -0.1064 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1134 -141.5174 -137.6504 -6.7321 2.4133 5.7694

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1054.39106325 Eh

Energy Value Units
HF -1054.3910633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1081 2.8546 -0.1297 3.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2177 -141.0601 -137.3891 -6.5048 2.0198 5.4065

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