GENERAL INFO

Title: octhilinone_CONF60_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/234258
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: -959.009910022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5145 -5.4630 -0.1758 5.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1219 -105.3220 -94.4335 -17.7522 -7.5904 -0.0118

JOB |

Energies

Energy Value Units
SCF Done: -959.009910022 Eh
Zero-point correction 0.285560 Eh
Thermal correction to Energy 0.301515 Eh
Thermal correction to Enthalpy 0.302459 Eh
Thermal correction to Gibbs Free Energy 0.239230 Eh
Sum of electronic and zero-point Energies -958.724350 Eh
Sum of electronic and thermal Energies -958.708395 Eh
Sum of electronic and thermal Enthalpies -958.707451 Eh
Sum of electronic and thermal Free Energies -958.770680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5145 -5.4630 -0.1758 5.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1219 -105.3220 -94.4335 -17.7522 -7.5904 -0.0118

JOB |

Energies

Energy Value Units
SCF Done: -959.009910022 Eh

Energy Value Units
HF -959.00991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5145 -5.4630 -0.1758 5.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1219 -105.3220 -94.4335 -17.7522 -7.5904 -0.0118

JOB |

Energies

Energy Value Units
SCF Done: -959.009910022 Eh

Energy Value Units
HF -959.00991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5145 -5.4630 -0.1758 5.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1219 -105.3220 -94.4335 -17.7522 -7.5904 -0.0118

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -959.056224881 Eh

Energy Value Units
HF -959.0562249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4744 -5.3247 -0.1513 5.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3437 -105.0467 -94.0977 -17.2450 -7.4806 -0.0286

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