GENERAL INFO

Title: octhilinone_CONF59_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/234254
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: -959.001962213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6599 -6.0532 -0.3246 6.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2361 -105.9180 -93.9272 18.8740 8.6279 -0.2221

JOB |

Energies

Energy Value Units
SCF Done: -959.001962213 Eh
Zero-point correction 0.285590 Eh
Thermal correction to Energy 0.301477 Eh
Thermal correction to Enthalpy 0.302421 Eh
Thermal correction to Gibbs Free Energy 0.239635 Eh
Sum of electronic and zero-point Energies -958.716372 Eh
Sum of electronic and thermal Energies -958.700485 Eh
Sum of electronic and thermal Enthalpies -958.699541 Eh
Sum of electronic and thermal Free Energies -958.762327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6599 -6.0532 -0.3246 6.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2361 -105.9180 -93.9272 18.8740 8.6279 -0.2221

JOB |

Energies

Energy Value Units
SCF Done: -959.001962213 Eh

Energy Value Units
HF -959.0019622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6599 -6.0532 -0.3246 6.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2361 -105.9180 -93.9272 18.8740 8.6279 -0.2221

JOB |

Energies

Energy Value Units
SCF Done: -959.001962213 Eh

Energy Value Units
HF -959.0019622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6599 -6.0532 -0.3246 6.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2361 -105.9180 -93.9272 18.8740 8.6279 -0.2221

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -959.048130630 Eh

Energy Value Units
HF -959.0481306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6272 -5.9214 -0.2943 5.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4333 -105.6359 -93.5952 18.3864 8.5112 -0.2419

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