GENERAL INFO

Title: bicyclopyrone_CONF1481_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377652
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H20F3NO5
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1466.95381146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5304 -0.7371 3.2238 9.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9721 -155.3492 -164.4751 6.3008 13.0394 -1.0955

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Energies

Energy Value Units
SCF Done: -1466.95381146 Eh
Zero-point correction 0.372448 Eh
Thermal correction to Energy 0.397706 Eh
Thermal correction to Enthalpy 0.398650 Eh
Thermal correction to Gibbs Free Energy 0.315214 Eh
Sum of electronic and zero-point Energies -1466.581364 Eh
Sum of electronic and thermal Energies -1466.556106 Eh
Sum of electronic and thermal Enthalpies -1466.555162 Eh
Sum of electronic and thermal Free Energies -1466.638598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5304 -0.7371 3.2238 9.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9721 -155.3492 -164.4751 6.3008 13.0394 -1.0955

JOB |

Energies

Energy Value Units
SCF Done: -1466.95381146 Eh

Energy Value Units
HF -1466.9538115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5304 -0.7371 3.2238 9.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9721 -155.3492 -164.4751 6.3008 13.0394 -1.0955

JOB |

Energies

Energy Value Units
SCF Done: -1466.95381146 Eh

Energy Value Units
HF -1466.9538115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5304 -0.7371 3.2238 9.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9721 -155.3492 -164.4751 6.3008 13.0394 -1.0955

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1467.04880076 Eh

Energy Value Units
HF -1467.0488008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4594 -0.7383 3.0783 9.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9233 -155.0554 -163.7751 6.4436 12.8587 -1.3313

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