GENERAL INFO

Title: octhilinone_CONF58_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/234255
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: -959.001962226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6616 -6.0529 -0.3257 6.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2271 -105.9172 -93.9266 -18.8666 -8.6321 -0.2259

JOB |

Energies

Energy Value Units
SCF Done: -959.001962226 Eh
Zero-point correction 0.285591 Eh
Thermal correction to Energy 0.301478 Eh
Thermal correction to Enthalpy 0.302422 Eh
Thermal correction to Gibbs Free Energy 0.239637 Eh
Sum of electronic and zero-point Energies -958.716371 Eh
Sum of electronic and thermal Energies -958.700484 Eh
Sum of electronic and thermal Enthalpies -958.699540 Eh
Sum of electronic and thermal Free Energies -958.762326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6616 -6.0529 -0.3257 6.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2271 -105.9172 -93.9266 -18.8666 -8.6321 -0.2259

JOB |

Energies

Energy Value Units
SCF Done: -959.001962226 Eh

Energy Value Units
HF -959.0019622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6616 -6.0529 -0.3257 6.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2271 -105.9172 -93.9266 -18.8666 -8.6321 -0.2259

JOB |

Energies

Energy Value Units
SCF Done: -959.001962226 Eh

Energy Value Units
HF -959.0019622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6616 -6.0529 -0.3257 6.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2271 -105.9172 -93.9266 -18.8666 -8.6321 -0.2259

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -959.048130664 Eh

Energy Value Units
HF -959.0481307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6288 -5.9212 -0.2955 5.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4246 -105.6351 -93.5947 -18.3790 -8.5154 -0.2457

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