GENERAL INFO

Title: octhilinone_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380936
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -959.002692392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4381 0.5377 -6.0294 6.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4714 -84.3201 -106.0674 3.8759 17.1187 6.1832

JOB |

Energies

Energy Value Units
SCF Done: -959.002692392 Eh
Zero-point correction 0.285740 Eh
Thermal correction to Energy 0.301477 Eh
Thermal correction to Enthalpy 0.302422 Eh
Thermal correction to Gibbs Free Energy 0.240044 Eh
Sum of electronic and zero-point Energies -958.716952 Eh
Sum of electronic and thermal Energies -958.701215 Eh
Sum of electronic and thermal Enthalpies -958.700271 Eh
Sum of electronic and thermal Free Energies -958.762649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4381 0.5377 -6.0294 6.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4714 -84.3201 -106.0674 3.8758 17.1187 6.1832

JOB |

Energies

Energy Value Units
SCF Done: -959.002692392 Eh

Energy Value Units
HF -959.0026924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4381 0.5377 -6.0294 6.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4714 -84.3201 -106.0674 3.8759 17.1187 6.1832

JOB |

Energies

Energy Value Units
SCF Done: -959.002692392 Eh

Energy Value Units
HF -959.0026924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4381 0.5377 -6.0294 6.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4714 -84.3201 -106.0674 3.8759 17.1187 6.1832

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -959.048662554 Eh

Energy Value Units
HF -959.0486626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4382 0.5380 -5.8976 5.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3481 -84.1377 -105.7860 3.8263 16.7574 6.0848

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