GENERAL INFO

Title: Cypermethrin_beta_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452503
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: -2050.97134543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4329 1.5142 1.2042 3.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4770 -178.2977 -182.2271 16.6913 -25.8904 7.3316

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Energies

Energy Value Units
SCF Done: -2050.97134543 Eh
Zero-point correction 0.358021 Eh
Thermal correction to Energy 0.384454 Eh
Thermal correction to Enthalpy 0.385398 Eh
Thermal correction to Gibbs Free Energy 0.297500 Eh
Sum of electronic and zero-point Energies -2050.613325 Eh
Sum of electronic and thermal Energies -2050.586892 Eh
Sum of electronic and thermal Enthalpies -2050.585947 Eh
Sum of electronic and thermal Free Energies -2050.673845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4329 1.5142 1.2042 3.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4770 -178.2977 -182.2271 16.6913 -25.8904 7.3316

JOB |

Energies

Energy Value Units
SCF Done: -2050.97134543 Eh

Energy Value Units
HF -2050.9713454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4329 1.5142 1.2042 3.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4770 -178.2977 -182.2271 16.6913 -25.8904 7.3316

JOB |

Energies

Energy Value Units
SCF Done: -2050.97134543 Eh

Energy Value Units
HF -2050.9713454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4329 1.5142 1.2042 3.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4770 -178.2977 -182.2271 16.6913 -25.8904 7.3316

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.06051709 Eh

Energy Value Units
HF -2051.0605171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4321 1.3804 1.1560 3.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2515 -177.6222 -181.8539 17.1804 -25.3256 7.2102

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