GENERAL INFO

Title: flupoxam_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372045
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14ClF5N4O2
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: -2061.88573201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3180 -0.5857 7.2237 8.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.1435 -168.2627 -189.0268 -23.6748 11.2562 7.8326

JOB |

Energies

Energy Value Units
SCF Done: -2061.88573201 Eh
Zero-point correction 0.315250 Eh
Thermal correction to Energy 0.342458 Eh
Thermal correction to Enthalpy 0.343402 Eh
Thermal correction to Gibbs Free Energy 0.254151 Eh
Sum of electronic and zero-point Energies -2061.570482 Eh
Sum of electronic and thermal Energies -2061.543274 Eh
Sum of electronic and thermal Enthalpies -2061.542330 Eh
Sum of electronic and thermal Free Energies -2061.631581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3180 -0.5857 7.2237 8.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.1435 -168.2627 -189.0268 -23.6748 11.2562 7.8326

JOB |

Energies

Energy Value Units
SCF Done: -2061.88573201 Eh

Energy Value Units
HF -2061.885732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3180 -0.5857 7.2237 8.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.1434 -168.2627 -189.0268 -23.6748 11.2562 7.8326

JOB |

Energies

Energy Value Units
SCF Done: -2061.88573201 Eh

Energy Value Units
HF -2061.885732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3180 -0.5857 7.2237 8.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.1434 -168.2627 -189.0268 -23.6748 11.2562 7.8326

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2061.99768653 Eh

Energy Value Units
HF -2061.9976865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2610 -0.7031 7.0618 8.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.1463 -167.7623 -187.9952 -23.3135 11.4126 7.5599

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