GENERAL INFO

Title: Alphacypermethrin_CONF134_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452322
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: -2050.96748254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3031 1.7148 -5.4461 5.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0631 -192.9661 -177.9228 -10.4266 -2.1812 22.2100

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Energies

Energy Value Units
SCF Done: -2050.96748254 Eh
Zero-point correction 0.357797 Eh
Thermal correction to Energy 0.383401 Eh
Thermal correction to Enthalpy 0.384345 Eh
Thermal correction to Gibbs Free Energy 0.298290 Eh
Sum of electronic and zero-point Energies -2050.609685 Eh
Sum of electronic and thermal Energies -2050.584082 Eh
Sum of electronic and thermal Enthalpies -2050.583138 Eh
Sum of electronic and thermal Free Energies -2050.669192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3031 1.7148 -5.4461 5.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0631 -192.9661 -177.9228 -10.4266 -2.1812 22.2100

JOB |

Energies

Energy Value Units
SCF Done: -2050.96748254 Eh

Energy Value Units
HF -2050.9674825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3031 1.7148 -5.4461 5.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0631 -192.9661 -177.9228 -10.4266 -2.1812 22.2100

JOB |

Energies

Energy Value Units
SCF Done: -2050.96748254 Eh

Energy Value Units
HF -2050.9674825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3031 1.7148 -5.4461 5.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0631 -192.9661 -177.9228 -10.4266 -2.1812 22.2100

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.05644333 Eh

Energy Value Units
HF -2051.0564433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3359 1.7151 -5.4360 5.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7311 -192.8657 -177.6723 -10.8550 -1.9752 21.9873

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