GENERAL INFO

Title: octhilinone_CONF70_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380932
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: -959.001903444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6795 4.5957 -3.8711 6.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4262 -92.1954 -97.0503 19.7363 -8.5700 10.2681

JOB |

Energies

Energy Value Units
SCF Done: -959.001903444 Eh
Zero-point correction 0.285622 Eh
Thermal correction to Energy 0.301430 Eh
Thermal correction to Enthalpy 0.302375 Eh
Thermal correction to Gibbs Free Energy 0.239714 Eh
Sum of electronic and zero-point Energies -958.716281 Eh
Sum of electronic and thermal Energies -958.700473 Eh
Sum of electronic and thermal Enthalpies -958.699529 Eh
Sum of electronic and thermal Free Energies -958.762189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6795 4.5957 -3.8711 6.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4262 -92.1954 -97.0503 19.7363 -8.5700 10.2681

JOB |

Energies

Energy Value Units
SCF Done: -959.001903444 Eh

Energy Value Units
HF -959.0019034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6795 4.5957 -3.8711 6.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4262 -92.1954 -97.0503 19.7363 -8.5700 10.2681

JOB |

Energies

Energy Value Units
SCF Done: -959.001903444 Eh

Energy Value Units
HF -959.0019034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6795 4.5957 -3.8711 6.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4262 -92.1954 -97.0503 19.7363 -8.5700 10.2681

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -959.048042763 Eh

Energy Value Units
HF -959.0480428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6449 4.4846 -3.8010 6.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1224 -92.0922 -96.7114 19.3560 -8.3505 10.2655

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