GENERAL INFO

Title: octhilinone_CONF58_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380938
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: -959.009907952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5185 -5.4583 -0.1715 5.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1329 -105.3190 -94.4037 -17.7343 -7.5957 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -959.009907952 Eh
Zero-point correction 0.285546 Eh
Thermal correction to Energy 0.301513 Eh
Thermal correction to Enthalpy 0.302458 Eh
Thermal correction to Gibbs Free Energy 0.239115 Eh
Sum of electronic and zero-point Energies -958.724362 Eh
Sum of electronic and thermal Energies -958.708394 Eh
Sum of electronic and thermal Enthalpies -958.707450 Eh
Sum of electronic and thermal Free Energies -958.770793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5185 -5.4583 -0.1715 5.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1329 -105.3190 -94.4037 -17.7343 -7.5957 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -959.009907952 Eh

Energy Value Units
HF -959.009908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5185 -5.4583 -0.1715 5.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1329 -105.3190 -94.4037 -17.7343 -7.5957 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -959.009907952 Eh

Energy Value Units
HF -959.009908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5185 -5.4583 -0.1715 5.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1329 -105.3190 -94.4037 -17.7343 -7.5957 -0.0105

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -959.056216462 Eh

Energy Value Units
HF -959.0562165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4788 -5.3203 -0.1470 5.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3524 -105.0438 -94.0682 -17.2291 -7.4851 -0.0276

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