GENERAL INFO

Title: Alphacypermethrin_CONF469_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452326
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: -2050.96520477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8633 -4.3169 -5.9931 7.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7548 -158.2477 -183.8453 6.5593 14.3075 -4.8775

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Energies

Energy Value Units
SCF Done: -2050.96520477 Eh
Zero-point correction 0.357507 Eh
Thermal correction to Energy 0.383337 Eh
Thermal correction to Enthalpy 0.384282 Eh
Thermal correction to Gibbs Free Energy 0.295563 Eh
Sum of electronic and zero-point Energies -2050.607698 Eh
Sum of electronic and thermal Energies -2050.581867 Eh
Sum of electronic and thermal Enthalpies -2050.580923 Eh
Sum of electronic and thermal Free Energies -2050.669641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8633 -4.3169 -5.9931 7.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7548 -158.2477 -183.8453 6.5593 14.3075 -4.8775

JOB |

Energies

Energy Value Units
SCF Done: -2050.96520477 Eh

Energy Value Units
HF -2050.9652048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8633 -4.3169 -5.9931 7.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7548 -158.2477 -183.8453 6.5593 14.3075 -4.8775

JOB |

Energies

Energy Value Units
SCF Done: -2050.96520477 Eh

Energy Value Units
HF -2050.9652048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8633 -4.3169 -5.9931 7.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7548 -158.2477 -183.8453 6.5593 14.3075 -4.8775

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.05434468 Eh

Energy Value Units
HF -2051.0543447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9606 -4.2742 -6.0941 7.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2776 -158.4638 -183.6579 6.2992 13.8245 -4.6932

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