GENERAL INFO

Title: flurochloridone_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278181
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H10Cl2F3NO
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: -1813.58736190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6870 -5.3736 0.6618 7.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1352 -135.1774 -120.3638 -13.5725 8.9904 -10.9638

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Energies

Energy Value Units
SCF Done: -1813.58736190 Eh
Zero-point correction 0.205635 Eh
Thermal correction to Energy 0.222711 Eh
Thermal correction to Enthalpy 0.223655 Eh
Thermal correction to Gibbs Free Energy 0.157252 Eh
Sum of electronic and zero-point Energies -1813.381727 Eh
Sum of electronic and thermal Energies -1813.364651 Eh
Sum of electronic and thermal Enthalpies -1813.363707 Eh
Sum of electronic and thermal Free Energies -1813.430110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6870 -5.3736 0.6618 7.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1352 -135.1774 -120.3638 -13.5725 8.9904 -10.9638

JOB |

Energies

Energy Value Units
SCF Done: -1813.58736190 Eh

Energy Value Units
HF -1813.5873619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6870 -5.3736 0.6618 7.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1352 -135.1774 -120.3638 -13.5725 8.9904 -10.9638

JOB |

Energies

Energy Value Units
SCF Done: -1813.58736190 Eh

Energy Value Units
HF -1813.5873619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6870 -5.3736 0.6618 7.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1352 -135.1774 -120.3638 -13.5725 8.9904 -10.9638

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1813.65331340 Eh

Energy Value Units
HF -1813.6533134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6098 -5.2686 0.6171 7.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9404 -134.6552 -119.8443 -13.3337 8.8184 -10.6620

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