GENERAL INFO

Title: Pyridaben_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346422
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: -1782.56332248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4266 -0.2932 2.8329 5.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8838 -148.2365 -164.4477 -4.7328 5.4084 3.6933

JOB |

Energies

Energy Value Units
SCF Done: -1782.56332248 Eh
Zero-point correction 0.404998 Eh
Thermal correction to Energy 0.428796 Eh
Thermal correction to Enthalpy 0.429740 Eh
Thermal correction to Gibbs Free Energy 0.352606 Eh
Sum of electronic and zero-point Energies -1782.158324 Eh
Sum of electronic and thermal Energies -1782.134526 Eh
Sum of electronic and thermal Enthalpies -1782.133582 Eh
Sum of electronic and thermal Free Energies -1782.210716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4266 -0.2932 2.8329 5.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8838 -148.2365 -164.4477 -4.7328 5.4084 3.6933

JOB |

Energies

Energy Value Units
SCF Done: -1782.56332248 Eh

Energy Value Units
HF -1782.5633225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4266 -0.2932 2.8329 5.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8838 -148.2365 -164.4477 -4.7328 5.4084 3.6933

JOB |

Energies

Energy Value Units
SCF Done: -1782.56332248 Eh

Energy Value Units
HF -1782.5633225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4266 -0.2932 2.8329 5.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8838 -148.2365 -164.4477 -4.7328 5.4084 3.6933

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.63530611 Eh

Energy Value Units
HF -1782.6353061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3450 -0.2746 2.8149 5.1844

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2275 -148.0253 -164.1720 -4.5515 5.5027 3.7497

Report data Creative Commons License
This HTML file Creative Commons License