GENERAL INFO

Title: Pyridaben_CONF87_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346421
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: -1782.56151632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0465 1.3967 -5.2607 7.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8954 -150.1237 -161.5101 -6.4149 14.7308 3.3197

JOB |

Energies

Energy Value Units
SCF Done: -1782.56151632 Eh
Zero-point correction 0.405000 Eh
Thermal correction to Energy 0.429824 Eh
Thermal correction to Enthalpy 0.430769 Eh
Thermal correction to Gibbs Free Energy 0.347223 Eh
Sum of electronic and zero-point Energies -1782.156516 Eh
Sum of electronic and thermal Energies -1782.131692 Eh
Sum of electronic and thermal Enthalpies -1782.130748 Eh
Sum of electronic and thermal Free Energies -1782.214293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0465 1.3967 -5.2607 7.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8954 -150.1237 -161.5101 -6.4149 14.7308 3.3197

JOB |

Energies

Energy Value Units
SCF Done: -1782.56151632 Eh

Energy Value Units
HF -1782.5615163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0465 1.3967 -5.2607 7.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8954 -150.1237 -161.5101 -6.4149 14.7308 3.3197

JOB |

Energies

Energy Value Units
SCF Done: -1782.56151632 Eh

Energy Value Units
HF -1782.5615163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0465 1.3967 -5.2607 7.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8954 -150.1237 -161.5101 -6.4149 14.7308 3.3197

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.63408016 Eh

Energy Value Units
HF -1782.6340802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9897 1.3710 -5.1967 7.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2778 -149.9127 -161.2628 -6.3446 14.5572 3.3523

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