GENERAL INFO

Title: bicyclopyrone_CONF1474_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377653
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: -1466.95344521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3799 -0.9280 0.1912 10.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6541 -148.2933 -160.8288 -1.4835 16.9209 -11.1879

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Energies

Energy Value Units
SCF Done: -1466.95344521 Eh
Zero-point correction 0.371887 Eh
Thermal correction to Energy 0.397328 Eh
Thermal correction to Enthalpy 0.398272 Eh
Thermal correction to Gibbs Free Energy 0.313794 Eh
Sum of electronic and zero-point Energies -1466.581558 Eh
Sum of electronic and thermal Energies -1466.556117 Eh
Sum of electronic and thermal Enthalpies -1466.555173 Eh
Sum of electronic and thermal Free Energies -1466.639651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3799 -0.9280 0.1912 10.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6541 -148.2933 -160.8288 -1.4835 16.9209 -11.1879

JOB |

Energies

Energy Value Units
SCF Done: -1466.95344521 Eh

Energy Value Units
HF -1466.9534452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3799 -0.9280 0.1912 10.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6541 -148.2933 -160.8288 -1.4835 16.9209 -11.1879

JOB |

Energies

Energy Value Units
SCF Done: -1466.95344521 Eh

Energy Value Units
HF -1466.9534452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3799 -0.9280 0.1912 10.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6541 -148.2933 -160.8288 -1.4835 16.9209 -11.1879

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1467.04839070 Eh

Energy Value Units
HF -1467.0483907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2226 -0.9575 0.2450 10.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5659 -148.1973 -160.4357 -0.9528 16.4259 -10.8909

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