GENERAL INFO

Title: bicyclopyrone_CONF605_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377651
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: -1466.95381141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5298 -0.7358 3.2236 9.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9750 -155.3434 -164.4753 -6.2993 -13.0388 -1.0971

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Energies

Energy Value Units
SCF Done: -1466.95381141 Eh
Zero-point correction 0.372448 Eh
Thermal correction to Energy 0.397707 Eh
Thermal correction to Enthalpy 0.398651 Eh
Thermal correction to Gibbs Free Energy 0.315211 Eh
Sum of electronic and zero-point Energies -1466.581363 Eh
Sum of electronic and thermal Energies -1466.556105 Eh
Sum of electronic and thermal Enthalpies -1466.555161 Eh
Sum of electronic and thermal Free Energies -1466.638601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5298 -0.7358 3.2236 9.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9750 -155.3434 -164.4753 -6.2993 -13.0388 -1.0971

JOB |

Energies

Energy Value Units
SCF Done: -1466.95381141 Eh

Energy Value Units
HF -1466.9538114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5298 -0.7358 3.2236 9.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9750 -155.3434 -164.4753 -6.2993 -13.0388 -1.0971

JOB |

Energies

Energy Value Units
SCF Done: -1466.95381141 Eh

Energy Value Units
HF -1466.9538114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5298 -0.7358 3.2236 9.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9750 -155.3434 -164.4753 -6.2993 -13.0388 -1.0971

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1467.04880125 Eh

Energy Value Units
HF -1467.0488012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4587 -0.7372 3.0782 9.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9261 -155.0499 -163.7753 -6.4422 -12.8582 -1.3328

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