GENERAL INFO

Title: bicyclopyrone_CONF797_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377650
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: -1466.95344538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3805 -0.9283 0.1907 10.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6537 -148.3063 -160.8165 1.4770 -16.9243 -11.1875

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Energies

Energy Value Units
SCF Done: -1466.95344538 Eh
Zero-point correction 0.371891 Eh
Thermal correction to Energy 0.397330 Eh
Thermal correction to Enthalpy 0.398274 Eh
Thermal correction to Gibbs Free Energy 0.313821 Eh
Sum of electronic and zero-point Energies -1466.581554 Eh
Sum of electronic and thermal Energies -1466.556116 Eh
Sum of electronic and thermal Enthalpies -1466.555171 Eh
Sum of electronic and thermal Free Energies -1466.639624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3805 -0.9283 0.1907 10.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6537 -148.3063 -160.8165 1.4770 -16.9243 -11.1875

JOB |

Energies

Energy Value Units
SCF Done: -1466.95344538 Eh

Energy Value Units
HF -1466.9534454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3805 -0.9283 0.1907 10.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6537 -148.3063 -160.8165 1.4770 -16.9243 -11.1875

JOB |

Energies

Energy Value Units
SCF Done: -1466.95344538 Eh

Energy Value Units
HF -1466.9534454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3805 -0.9283 0.1907 10.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6537 -148.3063 -160.8165 1.4770 -16.9243 -11.1875

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1467.04839102 Eh

Energy Value Units
HF -1467.048391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2232 -0.9578 0.2445 10.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5652 -148.2102 -160.4237 0.9463 -16.4290 -10.8906

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