GENERAL INFO

Title: Deltamethrin_cis_CONF88_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452584
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H19Br2NO3
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: -6278.81330908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5501 1.1426 -6.3475 6.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0366 -169.1139 -217.4277 3.1055 3.7546 -25.9789

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Energies

Energy Value Units
SCF Done: -6278.81330908 Eh
Zero-point correction 0.356418 Eh
Thermal correction to Energy 0.383444 Eh
Thermal correction to Enthalpy 0.384388 Eh
Thermal correction to Gibbs Free Energy 0.294617 Eh
Sum of electronic and zero-point Energies -6278.456891 Eh
Sum of electronic and thermal Energies -6278.429865 Eh
Sum of electronic and thermal Enthalpies -6278.428921 Eh
Sum of electronic and thermal Free Energies -6278.518692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5501 1.1426 -6.3475 6.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0366 -169.1139 -217.4277 3.1055 3.7546 -25.9789

JOB |

Energies

Energy Value Units
SCF Done: -6278.81330908 Eh

Energy Value Units
HF -6278.8133091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5501 1.1426 -6.3475 6.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0366 -169.1139 -217.4277 3.1055 3.7546 -25.9789

JOB |

Energies

Energy Value Units
SCF Done: -6278.81330908 Eh

Energy Value Units
HF -6278.8133091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5501 1.1426 -6.3475 6.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0366 -169.1139 -217.4277 3.1055 3.7546 -25.9789

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -6278.89863952 Eh

Energy Value Units
HF -6278.8986395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6535 1.0486 -6.4236 6.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2692 -169.3022 -217.1218 2.7241 3.8230 -25.6934

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