GENERAL INFO

Title: Halfenprox_CONF93_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452729
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: -3928.32836923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2521 1.3023 2.4205 7.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9318 -185.4525 -184.9725 -1.0679 2.0802 0.3377

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Energies

Energy Value Units
SCF Done: -3928.32836923 Eh
Zero-point correction 0.417154 Eh
Thermal correction to Energy 0.444352 Eh
Thermal correction to Enthalpy 0.445296 Eh
Thermal correction to Gibbs Free Energy 0.355893 Eh
Sum of electronic and zero-point Energies -3927.911216 Eh
Sum of electronic and thermal Energies -3927.884017 Eh
Sum of electronic and thermal Enthalpies -3927.883073 Eh
Sum of electronic and thermal Free Energies -3927.972476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2521 1.3023 2.4205 7.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9318 -185.4525 -184.9725 -1.0679 2.0802 0.3377

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Energies

Energy Value Units
SCF Done: -3928.32836923 Eh

Energy Value Units
HF -3928.3283692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2521 1.3023 2.4205 7.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9318 -185.4525 -184.9725 -1.0679 2.0802 0.3377

JOB |

Energies

Energy Value Units
SCF Done: -3928.32836923 Eh

Energy Value Units
HF -3928.3283692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2521 1.3023 2.4205 7.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9318 -185.4525 -184.9725 -1.0679 2.0802 0.3377

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3928.42420801 Eh

Energy Value Units
HF -3928.424208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9076 1.3202 2.3604 7.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5654 -184.7862 -184.9027 -0.9131 2.1448 0.3912

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