GENERAL INFO

Title: Pyridalyl_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352313
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H14Cl4F3NO3
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: -3115.58783825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4580 0.2542 -0.9615 2.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9383 -191.8174 -195.1668 16.3255 -14.2109 2.4435

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Energies

Energy Value Units
SCF Done: -3115.58783825 Eh
Zero-point correction 0.295470 Eh
Thermal correction to Energy 0.323040 Eh
Thermal correction to Enthalpy 0.323984 Eh
Thermal correction to Gibbs Free Energy 0.233420 Eh
Sum of electronic and zero-point Energies -3115.292368 Eh
Sum of electronic and thermal Energies -3115.264798 Eh
Sum of electronic and thermal Enthalpies -3115.263854 Eh
Sum of electronic and thermal Free Energies -3115.354418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4580 0.2542 -0.9615 2.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9383 -191.8174 -195.1668 16.3255 -14.2109 2.4435

JOB |

Energies

Energy Value Units
SCF Done: -3115.58783825 Eh

Energy Value Units
HF -3115.5878383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4580 0.2542 -0.9615 2.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9383 -191.8174 -195.1668 16.3255 -14.2109 2.4435

JOB |

Energies

Energy Value Units
SCF Done: -3115.58783825 Eh

Energy Value Units
HF -3115.5878383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4580 0.2542 -0.9615 2.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9383 -191.8174 -195.1668 16.3255 -14.2109 2.4435

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3115.69613541 Eh

Energy Value Units
HF -3115.6961354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4349 0.2627 -0.8443 2.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1680 -191.1095 -194.2188 15.7850 -13.8051 2.0229

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