GENERAL INFO

Title: pyridate_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375983
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H23ClN2O2S
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - 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: -1856.59471448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4454 5.5198 -1.7101 7.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4794 -168.3002 -165.3069 15.4000 -8.4459 1.5865

JOB |

Energies

Energy Value Units
SCF Done: -1856.59471448 Eh
Zero-point correction 0.388048 Eh
Thermal correction to Energy 0.413240 Eh
Thermal correction to Enthalpy 0.414185 Eh
Thermal correction to Gibbs Free Energy 0.329711 Eh
Sum of electronic and zero-point Energies -1856.206666 Eh
Sum of electronic and thermal Energies -1856.181474 Eh
Sum of electronic and thermal Enthalpies -1856.180530 Eh
Sum of electronic and thermal Free Energies -1856.265004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4454 5.5198 -1.7101 7.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4794 -168.3002 -165.3069 15.4000 -8.4459 1.5865

JOB |

Energies

Energy Value Units
SCF Done: -1856.59471448 Eh

Energy Value Units
HF -1856.5947145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4454 5.5198 -1.7101 7.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4794 -168.3002 -165.3069 15.4000 -8.4459 1.5865

JOB |

Energies

Energy Value Units
SCF Done: -1856.59471448 Eh

Energy Value Units
HF -1856.5947145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4454 5.5198 -1.7101 7.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4794 -168.3002 -165.3069 15.4000 -8.4459 1.5865

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1856.67467529 Eh

Energy Value Units
HF -1856.6746753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4118 5.4386 -1.7688 7.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1691 -167.4800 -164.6806 14.6889 -8.3738 1.4211

Report data Creative Commons License
This HTML file Creative Commons License