GENERAL INFO

Title: Cypermethrin_beta_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452504
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: -2050.97134544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4323 1.5143 1.2050 3.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4755 -178.2930 -182.2290 16.6933 -25.8865 7.3291

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Energies

Energy Value Units
SCF Done: -2050.97134544 Eh
Zero-point correction 0.358022 Eh
Thermal correction to Energy 0.384454 Eh
Thermal correction to Enthalpy 0.385398 Eh
Thermal correction to Gibbs Free Energy 0.297529 Eh
Sum of electronic and zero-point Energies -2050.613323 Eh
Sum of electronic and thermal Energies -2050.586891 Eh
Sum of electronic and thermal Enthalpies -2050.585947 Eh
Sum of electronic and thermal Free Energies -2050.673816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4323 1.5143 1.2050 3.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4755 -178.2930 -182.2290 16.6933 -25.8865 7.3291

JOB |

Energies

Energy Value Units
SCF Done: -2050.97134544 Eh

Energy Value Units
HF -2050.9713454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4323 1.5143 1.2050 3.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4755 -178.2930 -182.2290 16.6933 -25.8865 7.3291

JOB |

Energies

Energy Value Units
SCF Done: -2050.97134544 Eh

Energy Value Units
HF -2050.9713454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4323 1.5143 1.2050 3.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4755 -178.2930 -182.2290 16.6933 -25.8865 7.3291

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.06051700 Eh

Energy Value Units
HF -2051.060517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4315 1.3805 1.1568 3.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2504 -177.6176 -181.8557 17.1824 -25.3218 7.2078

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