GENERAL INFO

Title: Cypermethrin_theta_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452520
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: -2050.97149470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1409 1.6395 -4.3697 5.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1907 -178.3413 -194.9700 12.4293 1.7522 -11.7814

JOB |

Energies

Energy Value Units
SCF Done: -2050.97149470 Eh
Zero-point correction 0.357910 Eh
Thermal correction to Energy 0.384394 Eh
Thermal correction to Enthalpy 0.385338 Eh
Thermal correction to Gibbs Free Energy 0.297451 Eh
Sum of electronic and zero-point Energies -2050.613584 Eh
Sum of electronic and thermal Energies -2050.587100 Eh
Sum of electronic and thermal Enthalpies -2050.586156 Eh
Sum of electronic and thermal Free Energies -2050.674044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1409 1.6395 -4.3697 5.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1907 -178.3413 -194.9700 12.4293 1.7522 -11.7814

JOB |

Energies

Energy Value Units
SCF Done: -2050.97149470 Eh

Energy Value Units
HF -2050.9714947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1409 1.6395 -4.3697 5.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1907 -178.3413 -194.9700 12.4293 1.7522 -11.7814

JOB |

Energies

Energy Value Units
SCF Done: -2050.97149470 Eh

Energy Value Units
HF -2050.9714947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1409 1.6395 -4.3697 5.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1907 -178.3413 -194.9700 12.4293 1.7522 -11.7814

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.06055954 Eh

Energy Value Units
HF -2051.0605595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1624 1.4962 -4.2664 5.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4552 -177.5125 -194.5052 12.8023 1.9974 -11.7925

Report data Creative Commons License
This HTML file Creative Commons License