GENERAL INFO

Title: octhilinone_CONF70_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380937
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H19NOS
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: -959.009864545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3496 4.1112 -3.5557 5.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4570 -92.3707 -97.2498 17.9800 -7.8436 9.6386

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Energies

Energy Value Units
SCF Done: -959.009864545 Eh
Zero-point correction 0.285614 Eh
Thermal correction to Energy 0.301495 Eh
Thermal correction to Enthalpy 0.302439 Eh
Thermal correction to Gibbs Free Energy 0.239254 Eh
Sum of electronic and zero-point Energies -958.724251 Eh
Sum of electronic and thermal Energies -958.708370 Eh
Sum of electronic and thermal Enthalpies -958.707426 Eh
Sum of electronic and thermal Free Energies -958.770611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3496 4.1112 -3.5557 5.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4569 -92.3707 -97.2498 17.9800 -7.8436 9.6386

JOB |

Energies

Energy Value Units
SCF Done: -959.009864545 Eh

Energy Value Units
HF -959.0098645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3496 4.1112 -3.5557 5.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4570 -92.3707 -97.2498 17.9800 -7.8436 9.6386

JOB |

Energies

Energy Value Units
SCF Done: -959.009864545 Eh

Energy Value Units
HF -959.0098645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3496 4.1112 -3.5557 5.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4570 -92.3707 -97.2498 17.9800 -7.8436 9.6386

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -959.056121666 Eh

Energy Value Units
HF -959.0561217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3246 3.9968 -3.4798 5.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1787 -92.2682 -96.9239 17.5859 -7.6154 9.6287

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