GENERAL INFO

Title: ipflufenoquin_CONF46_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380964
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H16F3NO2
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: -1238.76731092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5463 -5.5807 -2.9776 8.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5134 -141.4516 -137.1215 -5.0051 5.8026 -0.6942

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Energies

Energy Value Units
SCF Done: -1238.76731092 Eh
Zero-point correction 0.310370 Eh
Thermal correction to Energy 0.332220 Eh
Thermal correction to Enthalpy 0.333164 Eh
Thermal correction to Gibbs Free Energy 0.259069 Eh
Sum of electronic and zero-point Energies -1238.456941 Eh
Sum of electronic and thermal Energies -1238.435091 Eh
Sum of electronic and thermal Enthalpies -1238.434146 Eh
Sum of electronic and thermal Free Energies -1238.508242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5463 -5.5807 -2.9776 8.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5134 -141.4516 -137.1215 -5.0051 5.8026 -0.6942

JOB |

Energies

Energy Value Units
SCF Done: -1238.76731092 Eh

Energy Value Units
HF -1238.7673109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5463 -5.5807 -2.9776 8.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5134 -141.4516 -137.1215 -5.0051 5.8026 -0.6942

JOB |

Energies

Energy Value Units
SCF Done: -1238.76731092 Eh

Energy Value Units
HF -1238.7673109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5463 -5.5807 -2.9776 8.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5134 -141.4516 -137.1215 -5.0051 5.8026 -0.6942

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1238.84911318 Eh

Energy Value Units
HF -1238.8491132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4080 -5.3008 -2.8335 8.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2787 -140.8343 -136.9838 -4.8916 5.5072 -0.7848

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