GENERAL INFO

Title: pyridate_CONF419_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292277
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H23ClN2O2S
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: -1856.59666604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5085 0.6252 5.0203 8.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8672 -167.2575 -172.1610 11.7941 -4.5484 -5.8268

JOB |

Energies

Energy Value Units
SCF Done: -1856.59666604 Eh
Zero-point correction 0.389279 Eh
Thermal correction to Energy 0.414059 Eh
Thermal correction to Enthalpy 0.415003 Eh
Thermal correction to Gibbs Free Energy 0.331134 Eh
Sum of electronic and zero-point Energies -1856.207387 Eh
Sum of electronic and thermal Energies -1856.182607 Eh
Sum of electronic and thermal Enthalpies -1856.181663 Eh
Sum of electronic and thermal Free Energies -1856.265532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5085 0.6252 5.0203 8.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8672 -167.2575 -172.1610 11.7942 -4.5484 -5.8268

JOB |

Energies

Energy Value Units
SCF Done: -1856.59666604 Eh

Energy Value Units
HF -1856.596666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5085 0.6252 5.0203 8.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8672 -167.2575 -172.1610 11.7942 -4.5484 -5.8268

JOB |

Energies

Energy Value Units
SCF Done: -1856.59666604 Eh

Energy Value Units
HF -1856.596666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5085 0.6252 5.0203 8.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8672 -167.2575 -172.1610 11.7942 -4.5484 -5.8268

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1856.67629199 Eh

Energy Value Units
HF -1856.676292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4737 0.6402 5.0103 8.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0365 -166.8470 -171.4115 11.3532 -4.2064 -6.0111

Report data Creative Commons License
This HTML file Creative Commons License