GENERAL INFO

Title: Cypermethrin_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452489
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: -2050.97123444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0470 2.0154 -3.8217 4.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6968 -173.6362 -196.2219 8.5170 4.6401 -8.9383

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Energies

Energy Value Units
SCF Done: -2050.97123444 Eh
Zero-point correction 0.357594 Eh
Thermal correction to Energy 0.384221 Eh
Thermal correction to Enthalpy 0.385165 Eh
Thermal correction to Gibbs Free Energy 0.296298 Eh
Sum of electronic and zero-point Energies -2050.613640 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
2.0470 2.0154 -3.8217 4.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6968 -173.6362 -196.2219 8.5170 4.6401 -8.9383

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Energies

Energy Value Units
SCF Done: -2050.97123444 Eh

Energy Value Units
HF -2050.9712344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0470 2.0154 -3.8217 4.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6968 -173.6362 -196.2219 8.5170 4.6401 -8.9382

JOB |

Energies

Energy Value Units
SCF Done: -2050.97123444 Eh

Energy Value Units
HF -2050.9712344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0470 2.0154 -3.8217 4.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6968 -173.6362 -196.2219 8.5170 4.6401 -8.9382

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.06023277 Eh

Energy Value Units
HF -2051.0602328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0443 1.8606 -3.7689 4.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6227 -172.9969 -195.8398 9.0626 4.8393 -8.8324

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