GENERAL INFO

Title: octhilinone_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380941
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: -959.010656991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5854 0.7899 -5.3385 5.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3244 -86.0945 -104.8672 3.3010 15.9493 6.7251

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Energies

Energy Value Units
SCF Done: -959.010656991 Eh
Zero-point correction 0.285867 Eh
Thermal correction to Energy 0.301621 Eh
Thermal correction to Enthalpy 0.302565 Eh
Thermal correction to Gibbs Free Energy 0.240074 Eh
Sum of electronic and zero-point Energies -958.724790 Eh
Sum of electronic and thermal Energies -958.709036 Eh
Sum of electronic and thermal Enthalpies -958.708092 Eh
Sum of electronic and thermal Free Energies -958.770583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5854 0.7899 -5.3385 5.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3244 -86.0945 -104.8672 3.3010 15.9493 6.7251

JOB |

Energies

Energy Value Units
SCF Done: -959.010656991 Eh

Energy Value Units
HF -959.010657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5854 0.7899 -5.3385 5.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3244 -86.0945 -104.8672 3.3010 15.9494 6.7251

JOB |

Energies

Energy Value Units
SCF Done: -959.010656991 Eh

Energy Value Units
HF -959.010657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5854 0.7899 -5.3385 5.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3244 -86.0945 -104.8672 3.3010 15.9494 6.7251

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -959.056761845 Eh

Energy Value Units
HF -959.0567618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5711 0.7811 -5.2039 5.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2570 -85.9091 -104.5938 3.2684 15.5631 6.6174

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