GENERAL INFO

Title: bicyclopyrone_CONF827_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377645
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1466.94960884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3281 -2.3863 0.1498 11.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0183 -135.2558 -171.4283 0.4886 16.7736 -11.4249

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Energies

Energy Value Units
SCF Done: -1466.94960884 Eh
Zero-point correction 0.371723 Eh
Thermal correction to Energy 0.397222 Eh
Thermal correction to Enthalpy 0.398166 Eh
Thermal correction to Gibbs Free Energy 0.313866 Eh
Sum of electronic and zero-point Energies -1466.577886 Eh
Sum of electronic and thermal Energies -1466.552387 Eh
Sum of electronic and thermal Enthalpies -1466.551443 Eh
Sum of electronic and thermal Free Energies -1466.635743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3281 -2.3863 0.1498 11.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0183 -135.2558 -171.4283 0.4886 16.7736 -11.4249

JOB |

Energies

Energy Value Units
SCF Done: -1466.94960884 Eh

Energy Value Units
HF -1466.9496088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3281 -2.3863 0.1498 11.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0183 -135.2558 -171.4283 0.4886 16.7736 -11.4249

JOB |

Energies

Energy Value Units
SCF Done: -1466.94960884 Eh

Energy Value Units
HF -1466.9496088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3281 -2.3863 0.1498 11.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0183 -135.2558 -171.4283 0.4886 16.7736 -11.4249

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1467.04404440 Eh

Energy Value Units
HF -1467.0440444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1670 -2.3960 0.2212 11.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0649 -135.5698 -170.6810 0.8167 16.1394 -11.1135

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