GENERAL INFO

Title: Halfenprox_CONF61_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452728
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C24H23BrF2O3
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

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Energies

Energy Value Units
SCF Done: -3928.32842620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3988 1.9599 3.5769 7.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4175 -184.3771 -184.7041 1.8011 4.7883 -3.0725

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Energies

Energy Value Units
SCF Done: -3928.32842620 Eh
Zero-point correction 0.416893 Eh
Thermal correction to Energy 0.444106 Eh
Thermal correction to Enthalpy 0.445050 Eh
Thermal correction to Gibbs Free Energy 0.355852 Eh
Sum of electronic and zero-point Energies -3927.911533 Eh
Sum of electronic and thermal Energies -3927.884320 Eh
Sum of electronic and thermal Enthalpies -3927.883376 Eh
Sum of electronic and thermal Free Energies -3927.972574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3988 1.9599 3.5769 7.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4175 -184.3771 -184.7041 1.8011 4.7883 -3.0725

JOB |

Energies

Energy Value Units
SCF Done: -3928.32842620 Eh

Energy Value Units
HF -3928.3284262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3988 1.9599 3.5769 7.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4175 -184.3771 -184.7041 1.8011 4.7883 -3.0725

JOB |

Energies

Energy Value Units
SCF Done: -3928.32842620 Eh

Energy Value Units
HF -3928.3284262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3988 1.9599 3.5769 7.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4175 -184.3771 -184.7041 1.8011 4.7883 -3.0725

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3928.42404501 Eh

Energy Value Units
HF -3928.424045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2310 1.8186 3.3369 7.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0828 -184.1424 -184.1267 2.3661 4.6016 -2.7181

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