GENERAL INFO

Title: Pyridaben_CONF92_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346420
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: -1782.56150159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3015 1.5212 -5.1607 7.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9827 -150.3768 -160.9308 -6.9741 14.7697 3.5520

JOB |

Energies

Energy Value Units
SCF Done: -1782.56150159 Eh
Zero-point correction 0.405158 Eh
Thermal correction to Energy 0.429886 Eh
Thermal correction to Enthalpy 0.430830 Eh
Thermal correction to Gibbs Free Energy 0.348422 Eh
Sum of electronic and zero-point Energies -1782.156343 Eh
Sum of electronic and thermal Energies -1782.131616 Eh
Sum of electronic and thermal Enthalpies -1782.130672 Eh
Sum of electronic and thermal Free Energies -1782.213079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3015 1.5212 -5.1607 7.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9827 -150.3768 -160.9308 -6.9741 14.7697 3.5520

JOB |

Energies

Energy Value Units
SCF Done: -1782.56150159 Eh

Energy Value Units
HF -1782.5615016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3015 1.5212 -5.1607 7.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9827 -150.3768 -160.9308 -6.9741 14.7697 3.5520

JOB |

Energies

Energy Value Units
SCF Done: -1782.56150159 Eh

Energy Value Units
HF -1782.5615016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3015 1.5212 -5.1607 7.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9827 -150.3768 -160.9308 -6.9741 14.7697 3.5520

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.63411908 Eh

Energy Value Units
HF -1782.6341191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2449 1.4938 -5.0973 7.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3633 -150.1604 -160.6797 -6.9048 14.5971 3.5837

Report data Creative Commons License
This HTML file Creative Commons License