GENERAL INFO

Title: bicyclopyrone_CONF797_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377646
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: -1466.95008330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0488 -1.0122 -0.4859 11.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0664 -152.0731 -155.3543 -1.2024 -20.9192 -10.7539

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Energies

Energy Value Units
SCF Done: -1466.95008330 Eh
Zero-point correction 0.372018 Eh
Thermal correction to Energy 0.397432 Eh
Thermal correction to Enthalpy 0.398377 Eh
Thermal correction to Gibbs Free Energy 0.314472 Eh
Sum of electronic and zero-point Energies -1466.578066 Eh
Sum of electronic and thermal Energies -1466.552651 Eh
Sum of electronic and thermal Enthalpies -1466.551707 Eh
Sum of electronic and thermal Free Energies -1466.635611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0488 -1.0122 -0.4859 11.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0664 -152.0731 -155.3543 -1.2024 -20.9192 -10.7539

JOB |

Energies

Energy Value Units
SCF Done: -1466.95008330 Eh

Energy Value Units
HF -1466.9500833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0488 -1.0122 -0.4859 11.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0664 -152.0731 -155.3543 -1.2024 -20.9192 -10.7539

JOB |

Energies

Energy Value Units
SCF Done: -1466.95008330 Eh

Energy Value Units
HF -1466.9500833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0488 -1.0122 -0.4859 11.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0664 -152.0731 -155.3543 -1.2024 -20.9192 -10.7539

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1467.04449349 Eh

Energy Value Units
HF -1467.0444935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8982 -1.0236 -0.4072 10.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9590 -151.9902 -155.0657 -1.6928 -20.2863 -10.5034

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