GENERAL INFO

Title: pyridate_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375984
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: -1856.59471448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4448 5.5200 -1.7093 7.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4779 -168.2991 -165.3076 15.4002 -8.4439 1.5830

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Energies

Energy Value Units
SCF Done: -1856.59471448 Eh
Zero-point correction 0.388049 Eh
Thermal correction to Energy 0.413241 Eh
Thermal correction to Enthalpy 0.414185 Eh
Thermal correction to Gibbs Free Energy 0.329711 Eh
Sum of electronic and zero-point Energies -1856.206665 Eh
Sum of electronic and thermal Energies -1856.181473 Eh
Sum of electronic and thermal Enthalpies -1856.180529 Eh
Sum of electronic and thermal Free Energies -1856.265003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4448 5.5200 -1.7093 7.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4778 -168.2991 -165.3076 15.4002 -8.4439 1.5830

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
-5.4448 5.5200 -1.7093 7.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4778 -168.2991 -165.3076 15.4002 -8.4439 1.5830

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
-5.4448 5.5200 -1.7093 7.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4778 -168.2991 -165.3076 15.4002 -8.4439 1.5830

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1856.67467607 Eh

Energy Value Units
HF -1856.6746761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4113 5.4387 -1.7681 7.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1676 -167.4789 -164.6812 14.6890 -8.3718 1.4176

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