GENERAL INFO

Title: Cypermethrin_beta_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452511
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: -2050.96040996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4114 1.9375 1.3818 3.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0363 -177.7656 -183.1847 16.0917 -26.4713 7.5350

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Energies

Energy Value Units
SCF Done: -2050.96040996 Eh
Zero-point correction 0.357834 Eh
Thermal correction to Energy 0.384291 Eh
Thermal correction to Enthalpy 0.385235 Eh
Thermal correction to Gibbs Free Energy 0.297513 Eh
Sum of electronic and zero-point Energies -2050.602576 Eh
Sum of electronic and thermal Energies -2050.576119 Eh
Sum of electronic and thermal Enthalpies -2050.575175 Eh
Sum of electronic and thermal Free Energies -2050.662897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4114 1.9375 1.3818 3.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0363 -177.7656 -183.1847 16.0918 -26.4713 7.5350

JOB |

Energies

Energy Value Units
SCF Done: -2050.96040996 Eh

Energy Value Units
HF -2050.96041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4114 1.9375 1.3818 3.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0363 -177.7656 -183.1847 16.0917 -26.4713 7.5350

JOB |

Energies

Energy Value Units
SCF Done: -2050.96040996 Eh

Energy Value Units
HF -2050.96041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4114 1.9375 1.3818 3.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0363 -177.7656 -183.1847 16.0917 -26.4713 7.5350

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.04918985 Eh

Energy Value Units
HF -2051.0491898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4116 1.8073 1.3150 3.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8767 -177.0344 -182.8059 16.5811 -25.9297 7.4133

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