GENERAL INFO

Title: Alphacypermethrin_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452329
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: -2050.95942416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9514 1.7939 -4.5636 5.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6396 -180.4279 -198.9152 6.8257 -3.4581 -10.7975

JOB |

Energies

Energy Value Units
SCF Done: -2050.95942416 Eh
Zero-point correction 0.358135 Eh
Thermal correction to Energy 0.384477 Eh
Thermal correction to Enthalpy 0.385422 Eh
Thermal correction to Gibbs Free Energy 0.298809 Eh
Sum of electronic and zero-point Energies -2050.601290 Eh
Sum of electronic and thermal Energies -2050.574947 Eh
Sum of electronic and thermal Enthalpies -2050.574002 Eh
Sum of electronic and thermal Free Energies -2050.660615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9514 1.7939 -4.5636 5.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6396 -180.4279 -198.9153 6.8257 -3.4581 -10.7975

JOB |

Energies

Energy Value Units
SCF Done: -2050.95942416 Eh

Energy Value Units
HF -2050.9594242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9514 1.7939 -4.5636 5.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6396 -180.4279 -198.9152 6.8257 -3.4581 -10.7975

JOB |

Energies

Energy Value Units
SCF Done: -2050.95942416 Eh

Energy Value Units
HF -2050.9594242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9514 1.7939 -4.5636 5.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6396 -180.4279 -198.9153 6.8257 -3.4581 -10.7975

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.04799170 Eh

Energy Value Units
HF -2051.0479917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9789 1.6356 -4.5038 5.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7172 -179.5912 -198.5454 7.2209 -3.1942 -10.7650

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