GENERAL INFO

Title: bicyclopyrone_CONF820_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377649
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: -1466.95225356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7710 -1.6236 0.1092 10.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5212 -136.4072 -171.4933 -0.4454 15.1386 -10.0546

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Energies

Energy Value Units
SCF Done: -1466.95225356 Eh
Zero-point correction 0.371924 Eh
Thermal correction to Energy 0.396440 Eh
Thermal correction to Enthalpy 0.397384 Eh
Thermal correction to Gibbs Free Energy 0.316554 Eh
Sum of electronic and zero-point Energies -1466.580330 Eh
Sum of electronic and thermal Energies -1466.555813 Eh
Sum of electronic and thermal Enthalpies -1466.554869 Eh
Sum of electronic and thermal Free Energies -1466.635699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7710 -1.6236 0.1092 10.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5212 -136.4072 -171.4933 -0.4454 15.1386 -10.0546

JOB |

Energies

Energy Value Units
SCF Done: -1466.95225356 Eh

Energy Value Units
HF -1466.9522536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7710 -1.6236 0.1092 10.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5212 -136.4072 -171.4933 -0.4454 15.1386 -10.0546

JOB |

Energies

Energy Value Units
SCF Done: -1466.95225356 Eh

Energy Value Units
HF -1466.9522536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7710 -1.6236 0.1092 10.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5212 -136.4072 -171.4933 -0.4454 15.1386 -10.0546

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1467.04741926 Eh

Energy Value Units
HF -1467.0474193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5963 -1.6484 0.1628 10.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5852 -136.7716 -170.7301 -0.0668 14.5351 -9.7688

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