GENERAL INFO

Title: Pyriproxyfen_CONF110_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351523
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

JOB |

Energies

Energy Value Units
SCF Done: -1054.31603400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3105 0.9768 -0.4642 1.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8067 -134.1312 -138.6806 13.9678 2.9315 11.0150

JOB |

Energies

Energy Value Units
SCF Done: -1054.31603400 Eh
Zero-point correction 0.346708 Eh
Thermal correction to Energy 0.367142 Eh
Thermal correction to Enthalpy 0.368087 Eh
Thermal correction to Gibbs Free Energy 0.293797 Eh
Sum of electronic and zero-point Energies -1053.969326 Eh
Sum of electronic and thermal Energies -1053.948892 Eh
Sum of electronic and thermal Enthalpies -1053.947947 Eh
Sum of electronic and thermal Free Energies -1054.022237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3105 0.9768 -0.4642 1.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8067 -134.1312 -138.6806 13.9678 2.9315 11.0150

JOB |

Energies

Energy Value Units
SCF Done: -1054.31603400 Eh

Energy Value Units
HF -1054.316034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3105 0.9768 -0.4642 1.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8067 -134.1312 -138.6806 13.9678 2.9315 11.0150

JOB |

Energies

Energy Value Units
SCF Done: -1054.31603400 Eh

Energy Value Units
HF -1054.316034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3105 0.9768 -0.4642 1.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8067 -134.1312 -138.6806 13.9678 2.9315 11.0150

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1054.39082035 Eh

Energy Value Units
HF -1054.3908203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4391 0.8525 -0.3813 1.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5624 -133.8845 -138.4207 13.1547 2.7423 10.6121

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