GENERAL INFO

Title: Alphacypermethrin_CONF218_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452323
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

JOB |

Energies

Energy Value Units
SCF Done: -2050.96748367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0632 1.4875 -5.3654 5.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6394 -191.7450 -178.1834 -11.3953 -0.8276 22.7278

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Energies

Energy Value Units
SCF Done: -2050.96748367 Eh
Zero-point correction 0.358086 Eh
Thermal correction to Energy 0.384502 Eh
Thermal correction to Enthalpy 0.385446 Eh
Thermal correction to Gibbs Free Energy 0.296872 Eh
Sum of electronic and zero-point Energies -2050.609398 Eh
Sum of electronic and thermal Energies -2050.582981 Eh
Sum of electronic and thermal Enthalpies -2050.582037 Eh
Sum of electronic and thermal Free Energies -2050.670612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0632 1.4875 -5.3654 5.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6394 -191.7450 -178.1834 -11.3953 -0.8276 22.7278

JOB |

Energies

Energy Value Units
SCF Done: -2050.96748367 Eh

Energy Value Units
HF -2050.9674837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0632 1.4875 -5.3654 5.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6394 -191.7450 -178.1834 -11.3953 -0.8276 22.7278

JOB |

Energies

Energy Value Units
SCF Done: -2050.96748367 Eh

Energy Value Units
HF -2050.9674837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0632 1.4875 -5.3654 5.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6394 -191.7450 -178.1834 -11.3953 -0.8276 22.7278

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.05642269 Eh

Energy Value Units
HF -2051.0564227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0946 1.5001 -5.3597 5.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3873 -191.5507 -177.9313 -11.8850 -0.6050 22.4782

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