GENERAL INFO

Title: Pyriproxyfen_CONF136_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351521
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
1.0515 3.1221 -0.1069 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1095 -141.5197 -137.6515 -6.7306 2.4133 5.7704

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Energies

Energy Value Units
SCF Done: -1054.31637717 Eh
Zero-point correction 0.346583 Eh
Thermal correction to Energy 0.366994 Eh
Thermal correction to Enthalpy 0.367938 Eh
Thermal correction to Gibbs Free Energy 0.294201 Eh
Sum of electronic and zero-point Energies -1053.969794 Eh
Sum of electronic and thermal Energies -1053.949383 Eh
Sum of electronic and thermal Enthalpies -1053.948439 Eh
Sum of electronic and thermal Free Energies -1054.022176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0515 3.1221 -0.1069 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1095 -141.5197 -137.6515 -6.7306 2.4133 5.7704

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
1.0515 3.1221 -0.1069 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1095 -141.5197 -137.6515 -6.7306 2.4133 5.7704

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
1.0515 3.1221 -0.1069 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1095 -141.5197 -137.6515 -6.7306 2.4133 5.7704

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1054.39106233 Eh

Energy Value Units
HF -1054.3910623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1080 2.8547 -0.1302 3.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2138 -141.0623 -137.3901 -6.5034 2.0198 5.4073

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