GENERAL INFO

Title: Cyhalothrin_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452457
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H19ClF3NO3
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: -1928.50232352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2673 2.4680 -4.8061 5.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0084 -185.6180 -203.1901 12.6546 1.2852 -12.3946

JOB |

Energies

Energy Value Units
SCF Done: -1928.50232352 Eh
Zero-point correction 0.371764 Eh
Thermal correction to Energy 0.400531 Eh
Thermal correction to Enthalpy 0.401475 Eh
Thermal correction to Gibbs Free Energy 0.308823 Eh
Sum of electronic and zero-point Energies -1928.130560 Eh
Sum of electronic and thermal Energies -1928.101792 Eh
Sum of electronic and thermal Enthalpies -1928.100848 Eh
Sum of electronic and thermal Free Energies -1928.193501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2673 2.4680 -4.8061 5.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0084 -185.6180 -203.1901 12.6546 1.2852 -12.3946

JOB |

Energies

Energy Value Units
SCF Done: -1928.50232352 Eh

Energy Value Units
HF -1928.5023235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2673 2.4680 -4.8061 5.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0084 -185.6180 -203.1901 12.6546 1.2852 -12.3946

JOB |

Energies

Energy Value Units
SCF Done: -1928.50232352 Eh

Energy Value Units
HF -1928.5023235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2673 2.4680 -4.8061 5.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0084 -185.6180 -203.1901 12.6546 1.2852 -12.3946

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1928.60720456 Eh

Energy Value Units
HF -1928.6072046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3883 2.2593 -4.7173 5.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5049 -184.6197 -202.6731 12.9586 1.5350 -12.3809

Report data Creative Commons License
This HTML file Creative Commons License