GENERAL INFO

Title: bicyclopyrone_CONF900_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377644
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: -1466.95030040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4446 -4.5383 0.6797 13.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0939 -166.3905 -157.6542 -4.9409 -20.0280 -5.0274

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Energies

Energy Value Units
SCF Done: -1466.95030040 Eh
Zero-point correction 0.372174 Eh
Thermal correction to Energy 0.397500 Eh
Thermal correction to Enthalpy 0.398444 Eh
Thermal correction to Gibbs Free Energy 0.314862 Eh
Sum of electronic and zero-point Energies -1466.578127 Eh
Sum of electronic and thermal Energies -1466.552801 Eh
Sum of electronic and thermal Enthalpies -1466.551856 Eh
Sum of electronic and thermal Free Energies -1466.635438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4446 -4.5383 0.6797 13.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0939 -166.3905 -157.6542 -4.9409 -20.0280 -5.0274

JOB |

Energies

Energy Value Units
SCF Done: -1466.95030040 Eh

Energy Value Units
HF -1466.9503004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4446 -4.5383 0.6797 13.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0939 -166.3905 -157.6542 -4.9409 -20.0280 -5.0274

JOB |

Energies

Energy Value Units
SCF Done: -1466.95030040 Eh

Energy Value Units
HF -1466.9503004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4446 -4.5383 0.6797 13.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0939 -166.3905 -157.6542 -4.9409 -20.0280 -5.0274

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1467.04468505 Eh

Energy Value Units
HF -1467.0446851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2179 -4.3684 0.6921 12.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4070 -165.4468 -157.2716 -5.2829 -19.4802 -5.0849

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