GENERAL INFO

Title: Cypermethrin_zeta_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452534
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: -2050.97123443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0482 2.0179 -3.8235 4.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6939 -173.6180 -196.2277 8.5157 4.6398 -8.9419

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Energies

Energy Value Units
SCF Done: -2050.97123443 Eh
Zero-point correction 0.357593 Eh
Thermal correction to Energy 0.384220 Eh
Thermal correction to Enthalpy 0.385164 Eh
Thermal correction to Gibbs Free Energy 0.296298 Eh
Sum of electronic and zero-point Energies -2050.613641 Eh
Sum of electronic and thermal Energies -2050.587014 Eh
Sum of electronic and thermal Enthalpies -2050.586070 Eh
Sum of electronic and thermal Free Energies -2050.674936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0482 2.0179 -3.8235 4.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6939 -173.6180 -196.2277 8.5157 4.6398 -8.9419

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Energies

Energy Value Units
SCF Done: -2050.97123443 Eh

Energy Value Units
HF -2050.9712344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0482 2.0179 -3.8235 4.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6939 -173.6180 -196.2277 8.5157 4.6398 -8.9419

JOB |

Energies

Energy Value Units
SCF Done: -2050.97123443 Eh

Energy Value Units
HF -2050.9712344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0482 2.0179 -3.8235 4.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6939 -173.6180 -196.2277 8.5157 4.6398 -8.9419

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.06023272 Eh

Energy Value Units
HF -2051.0602327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0454 1.8631 -3.7707 4.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6202 -172.9790 -195.8455 9.0612 4.8390 -8.8360

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