GENERAL INFO

Title: Pyriproxyfen_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351522
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: -1054.31592627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2577 1.4747 -2.0905 2.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2531 -139.6177 -136.7835 -11.0457 -4.7581 7.7311

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Energies

Energy Value Units
SCF Done: -1054.31592627 Eh
Zero-point correction 0.346151 Eh
Thermal correction to Energy 0.366802 Eh
Thermal correction to Enthalpy 0.367746 Eh
Thermal correction to Gibbs Free Energy 0.292336 Eh
Sum of electronic and zero-point Energies -1053.969776 Eh
Sum of electronic and thermal Energies -1053.949124 Eh
Sum of electronic and thermal Enthalpies -1053.948180 Eh
Sum of electronic and thermal Free Energies -1054.023591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2577 1.4747 -2.0905 2.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2531 -139.6177 -136.7835 -11.0457 -4.7581 7.7311

JOB |

Energies

Energy Value Units
SCF Done: -1054.31592627 Eh

Energy Value Units
HF -1054.3159263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2577 1.4747 -2.0905 2.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2531 -139.6177 -136.7835 -11.0457 -4.7581 7.7311

JOB |

Energies

Energy Value Units
SCF Done: -1054.31592627 Eh

Energy Value Units
HF -1054.3159263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2577 1.4747 -2.0905 2.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2531 -139.6177 -136.7835 -11.0457 -4.7581 7.7311

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1054.39081752 Eh

Energy Value Units
HF -1054.3908175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3269 1.3001 -2.0224 2.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4379 -139.2587 -136.5176 -10.5827 -4.8239 7.2709

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