GENERAL INFO

Title: Cypermethrin_zeta_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452539
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: -2050.96044372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7288 2.8114 -4.2469 5.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8812 -168.0470 -198.4352 12.9570 7.4644 -9.3635

JOB |

Energies

Energy Value Units
SCF Done: -2050.96044372 Eh
Zero-point correction 0.357973 Eh
Thermal correction to Energy 0.384407 Eh
Thermal correction to Enthalpy 0.385352 Eh
Thermal correction to Gibbs Free Energy 0.297553 Eh
Sum of electronic and zero-point Energies -2050.602470 Eh
Sum of electronic and thermal Energies -2050.576036 Eh
Sum of electronic and thermal Enthalpies -2050.575092 Eh
Sum of electronic and thermal Free Energies -2050.662890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7288 2.8114 -4.2469 5.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8812 -168.0470 -198.4352 12.9570 7.4644 -9.3635

JOB |

Energies

Energy Value Units
SCF Done: -2050.96044372 Eh

Energy Value Units
HF -2050.9604437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7288 2.8114 -4.2469 5.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8812 -168.0470 -198.4352 12.9570 7.4644 -9.3635

JOB |

Energies

Energy Value Units
SCF Done: -2050.96044372 Eh

Energy Value Units
HF -2050.9604437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7288 2.8114 -4.2469 5.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8812 -168.0470 -198.4352 12.9570 7.4644 -9.3635

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.04906863 Eh

Energy Value Units
HF -2051.0490686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7533 2.6890 -4.1306 5.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2939 -167.3755 -197.9376 13.1541 7.5642 -9.3926

Report data Creative Commons License
This HTML file Creative Commons License