GENERAL INFO

Title: pyridate_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292278
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: -1856.59471447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4448 5.5195 -1.7096 7.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4774 -168.3009 -165.3072 15.3998 -8.4450 1.5841

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Energies

Energy Value Units
SCF Done: -1856.59471447 Eh
Zero-point correction 0.388049 Eh
Thermal correction to Energy 0.413242 Eh
Thermal correction to Enthalpy 0.414186 Eh
Thermal correction to Gibbs Free Energy 0.329707 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 -1856.180528 Eh
Sum of electronic and thermal Free Energies -1856.265007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4448 5.5195 -1.7096 7.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4774 -168.3009 -165.3072 15.3998 -8.4450 1.5841

JOB |

Energies

Energy Value Units
SCF Done: -1856.59471447 Eh

Energy Value Units
HF -1856.5947145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4448 5.5195 -1.7096 7.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4774 -168.3009 -165.3072 15.3998 -8.4450 1.5841

JOB |

Energies

Energy Value Units
SCF Done: -1856.59471447 Eh

Energy Value Units
HF -1856.5947145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4448 5.5195 -1.7096 7.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4774 -168.3009 -165.3072 15.3998 -8.4450 1.5841

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1856.67467642 Eh

Energy Value Units
HF -1856.6746764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4113 5.4383 -1.7683 7.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1672 -167.4807 -164.6809 14.6887 -8.3729 1.4187

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