GENERAL INFO

Title: bicyclopyrone_CONF1488_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377648
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: -1466.95116546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0651 -0.9579 3.8078 9.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4773 -156.7256 -164.2857 7.5112 13.4005 -0.1255

JOB |

Energies

Energy Value Units
SCF Done: -1466.95116546 Eh
Zero-point correction 0.372464 Eh
Thermal correction to Energy 0.397631 Eh
Thermal correction to Enthalpy 0.398576 Eh
Thermal correction to Gibbs Free Energy 0.315865 Eh
Sum of electronic and zero-point Energies -1466.578701 Eh
Sum of electronic and thermal Energies -1466.553534 Eh
Sum of electronic and thermal Enthalpies -1466.552590 Eh
Sum of electronic and thermal Free Energies -1466.635301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0651 -0.9579 3.8078 9.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4773 -156.7256 -164.2857 7.5112 13.4005 -0.1255

JOB |

Energies

Energy Value Units
SCF Done: -1466.95116546 Eh

Energy Value Units
HF -1466.9511655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0651 -0.9579 3.8078 9.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4773 -156.7256 -164.2857 7.5112 13.4005 -0.1255

JOB |

Energies

Energy Value Units
SCF Done: -1466.95116546 Eh

Energy Value Units
HF -1466.9511655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0651 -0.9579 3.8078 9.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4773 -156.7256 -164.2857 7.5112 13.4005 -0.1255

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1467.04542958 Eh

Energy Value Units
HF -1467.0454296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0020 -0.9370 3.6564 9.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4488 -156.3657 -163.6019 7.6185 13.2329 -0.4104

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