GENERAL INFO

Title: Alphacypermethrin_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452328
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: -2050.96095531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6284 4.3314 -5.7816 7.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7962 -149.3569 -210.6519 -9.4092 13.3118 1.3930

JOB |

Energies

Energy Value Units
SCF Done: -2050.96095531 Eh
Zero-point correction 0.357687 Eh
Thermal correction to Energy 0.384087 Eh
Thermal correction to Enthalpy 0.385032 Eh
Thermal correction to Gibbs Free Energy 0.298302 Eh
Sum of electronic and zero-point Energies -2050.603269 Eh
Sum of electronic and thermal Energies -2050.576868 Eh
Sum of electronic and thermal Enthalpies -2050.575924 Eh
Sum of electronic and thermal Free Energies -2050.662654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6284 4.3314 -5.7816 7.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7962 -149.3569 -210.6519 -9.4092 13.3118 1.3930

JOB |

Energies

Energy Value Units
SCF Done: -2050.96095531 Eh

Energy Value Units
HF -2050.9609553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6284 4.3314 -5.7816 7.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7962 -149.3569 -210.6519 -9.4092 13.3118 1.3930

JOB |

Energies

Energy Value Units
SCF Done: -2050.96095531 Eh

Energy Value Units
HF -2050.9609553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6284 4.3314 -5.7816 7.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7962 -149.3569 -210.6519 -9.4092 13.3118 1.3930

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.04945462 Eh

Energy Value Units
HF -2051.0494546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7483 4.2663 -5.8906 7.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6964 -149.6988 -210.1676 -9.4199 13.3005 1.4968

Report data Creative Commons License
This HTML file Creative Commons License