GENERAL INFO

Title: Cypermethrin_theta_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452521
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2050.97128668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8406 2.2809 -4.1186 5.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3912 -171.0411 -197.1673 10.9552 6.1856 -9.5207

JOB |

Energies

Energy Value Units
SCF Done: -2050.97128668 Eh
Zero-point correction 0.357892 Eh
Thermal correction to Energy 0.384380 Eh
Thermal correction to Enthalpy 0.385324 Eh
Thermal correction to Gibbs Free Energy 0.296648 Eh
Sum of electronic and zero-point Energies -2050.613395 Eh
Sum of electronic and thermal Energies -2050.586907 Eh
Sum of electronic and thermal Enthalpies -2050.585963 Eh
Sum of electronic and thermal Free Energies -2050.674639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8406 2.2809 -4.1186 5.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3912 -171.0411 -197.1673 10.9552 6.1856 -9.5207

JOB |

Energies

Energy Value Units
SCF Done: -2050.97128668 Eh

Energy Value Units
HF -2050.9712867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8406 2.2809 -4.1186 5.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3912 -171.0411 -197.1673 10.9552 6.1856 -9.5207

JOB |

Energies

Energy Value Units
SCF Done: -2050.97128668 Eh

Energy Value Units
HF -2050.9712867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8406 2.2809 -4.1186 5.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3912 -171.0411 -197.1673 10.9552 6.1856 -9.5207

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.06033077 Eh

Energy Value Units
HF -2051.0603308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8460 2.1413 -4.0310 4.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5656 -170.3818 -196.7073 11.3879 6.3150 -9.5026

Report data Creative Commons License
This HTML file Creative Commons License