GENERAL INFO

Title: octhilinone_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380935
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

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Energies

Energy Value Units
SCF Done: -959.002049652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1697 4.7289 3.2281 6.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8447 -91.6739 -94.2069 18.1879 6.4178 -10.0526

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Energies

Energy Value Units
SCF Done: -959.002049652 Eh
Zero-point correction 0.285833 Eh
Thermal correction to Energy 0.301526 Eh
Thermal correction to Enthalpy 0.302470 Eh
Thermal correction to Gibbs Free Energy 0.239671 Eh
Sum of electronic and zero-point Energies -958.716217 Eh
Sum of electronic and thermal Energies -958.700524 Eh
Sum of electronic and thermal Enthalpies -958.699580 Eh
Sum of electronic and thermal Free Energies -958.762379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1697 4.7289 3.2281 6.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8447 -91.6739 -94.2069 18.1879 6.4179 -10.0526

JOB |

Energies

Energy Value Units
SCF Done: -959.002049652 Eh

Energy Value Units
HF -959.0020497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1697 4.7289 3.2281 6.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8447 -91.6739 -94.2069 18.1879 6.4178 -10.0526

JOB |

Energies

Energy Value Units
SCF Done: -959.002049652 Eh

Energy Value Units
HF -959.0020497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1697 4.7289 3.2281 6.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8447 -91.6739 -94.2069 18.1879 6.4178 -10.0526

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -959.047931886 Eh

Energy Value Units
HF -959.0479319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1171 4.6260 3.1800 5.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4596 -91.5970 -93.9130 17.9206 6.3072 -10.0103

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