GENERAL INFO

Title: Cypermethrin_zeta_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452535
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H19Cl2NO3
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: -2050.97123439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0473 2.0151 -3.8217 4.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7102 -173.6378 -196.2159 8.5088 4.6424 -8.9381

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Energies

Energy Value Units
SCF Done: -2050.97123439 Eh
Zero-point correction 0.357597 Eh
Thermal correction to Energy 0.384222 Eh
Thermal correction to Enthalpy 0.385166 Eh
Thermal correction to Gibbs Free Energy 0.296299 Eh
Sum of electronic and zero-point Energies -2050.613637 Eh
Sum of electronic and thermal Energies -2050.587012 Eh
Sum of electronic and thermal Enthalpies -2050.586068 Eh
Sum of electronic and thermal Free Energies -2050.674935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0473 2.0151 -3.8217 4.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7102 -173.6378 -196.2159 8.5088 4.6424 -8.9381

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Energies

Energy Value Units
SCF Done: -2050.97123439 Eh

Energy Value Units
HF -2050.9712344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0473 2.0151 -3.8217 4.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7102 -173.6378 -196.2159 8.5088 4.6424 -8.9381

JOB |

Energies

Energy Value Units
SCF Done: -2050.97123439 Eh

Energy Value Units
HF -2050.9712344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0473 2.0151 -3.8217 4.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7102 -173.6378 -196.2159 8.5088 4.6424 -8.9381

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.06023285 Eh

Energy Value Units
HF -2051.0602328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0446 1.8603 -3.7689 4.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6357 -172.9981 -195.8341 9.0544 4.8415 -8.8320

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