GENERAL INFO

Title: Pyridaben_CONF191_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346423
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H25ClN2OS
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: -1782.56120504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6131 -6.5381 -0.0076 8.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4430 -172.3201 -155.1514 22.7796 -0.4478 -0.0118

JOB |

Energies

Energy Value Units
SCF Done: -1782.56120504 Eh
Zero-point correction 0.405032 Eh
Thermal correction to Energy 0.429965 Eh
Thermal correction to Enthalpy 0.430909 Eh
Thermal correction to Gibbs Free Energy 0.348254 Eh
Sum of electronic and zero-point Energies -1782.156173 Eh
Sum of electronic and thermal Energies -1782.131240 Eh
Sum of electronic and thermal Enthalpies -1782.130296 Eh
Sum of electronic and thermal Free Energies -1782.212951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6131 -6.5381 -0.0076 8.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4430 -172.3201 -155.1514 22.7796 -0.4478 -0.0118

JOB |

Energies

Energy Value Units
SCF Done: -1782.56120504 Eh

Energy Value Units
HF -1782.561205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6131 -6.5381 -0.0076 8.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4430 -172.3201 -155.1514 22.7796 -0.4478 -0.0118

JOB |

Energies

Energy Value Units
SCF Done: -1782.56120504 Eh

Energy Value Units
HF -1782.561205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6131 -6.5381 -0.0076 8.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4430 -172.3201 -155.1514 22.7796 -0.4478 -0.0118

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.63409202 Eh

Energy Value Units
HF -1782.634092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5663 -6.4620 -0.0099 7.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2970 -171.7377 -154.8883 22.4754 -0.4551 -0.0100

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