GENERAL INFO

Title: Cypermethrin_theta_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452522
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2050.96030867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0687 -2.5750 -4.0400 5.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7615 -172.7813 -197.3858 8.2059 -5.1266 8.6622

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Energies

Energy Value Units
SCF Done: -2050.96030867 Eh
Zero-point correction 0.357613 Eh
Thermal correction to Energy 0.383245 Eh
Thermal correction to Enthalpy 0.384190 Eh
Thermal correction to Gibbs Free Energy 0.299520 Eh
Sum of electronic and zero-point Energies -2050.602695 Eh
Sum of electronic and thermal Energies -2050.577063 Eh
Sum of electronic and thermal Enthalpies -2050.576119 Eh
Sum of electronic and thermal Free Energies -2050.660789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0687 -2.5750 -4.0400 5.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7615 -172.7813 -197.3858 8.2059 -5.1266 8.6622

JOB |

Energies

Energy Value Units
SCF Done: -2050.96030867 Eh

Energy Value Units
HF -2050.9603087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0687 -2.5750 -4.0400 5.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7615 -172.7813 -197.3858 8.2059 -5.1266 8.6622

JOB |

Energies

Energy Value Units
SCF Done: -2050.96030867 Eh

Energy Value Units
HF -2050.9603087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0687 -2.5750 -4.0400 5.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7615 -172.7813 -197.3858 8.2059 -5.1266 8.6622

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.04892508 Eh

Energy Value Units
HF -2051.0489251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0610 -2.4212 -3.9755 5.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7386 -172.1465 -197.0157 8.7655 -5.2825 8.5430

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