GENERAL INFO

Title: Pyflubumide_CONF57_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347810
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C25H31F6N3O3
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: -1960.98778651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2263 9.5612 3.2994 10.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2622 -201.4994 -227.8922 -2.8172 -3.5040 -13.5082

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Energies

Energy Value Units
SCF Done: -1960.98778651 Eh
Zero-point correction 0.537091 Eh
Thermal correction to Energy 0.575273 Eh
Thermal correction to Enthalpy 0.576217 Eh
Thermal correction to Gibbs Free Energy 0.466962 Eh
Sum of electronic and zero-point Energies -1960.450695 Eh
Sum of electronic and thermal Energies -1960.412513 Eh
Sum of electronic and thermal Enthalpies -1960.411569 Eh
Sum of electronic and thermal Free Energies -1960.520825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2263 9.5612 3.2994 10.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2622 -201.4994 -227.8922 -2.8172 -3.5040 -13.5082

JOB |

Energies

Energy Value Units
SCF Done: -1960.98778651 Eh

Energy Value Units
HF -1960.9877865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2263 9.5612 3.2994 10.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2622 -201.4994 -227.8922 -2.8172 -3.5040 -13.5082

JOB |

Energies

Energy Value Units
SCF Done: -1960.98778651 Eh

Energy Value Units
HF -1960.9877865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2263 9.5612 3.2994 10.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2622 -201.4994 -227.8922 -2.8172 -3.5040 -13.5082

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1961.11605504 Eh

Energy Value Units
HF -1961.116055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0317 9.4373 3.2415 10.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.4162 -201.3079 -227.1465 -3.0470 -3.8990 -13.2645

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