GENERAL INFO

Title: fluxapyroxad_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250946
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H12F5N3O
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: -1432.27936663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7478 0.6167 -0.6245 3.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1360 -168.3154 -157.6264 24.0324 9.1329 3.5572

JOB |

Energies

Energy Value Units
SCF Done: -1432.27936663 Eh
Zero-point correction 0.275288 Eh
Thermal correction to Energy 0.298386 Eh
Thermal correction to Enthalpy 0.299331 Eh
Thermal correction to Gibbs Free Energy 0.220136 Eh
Sum of electronic and zero-point Energies -1432.004079 Eh
Sum of electronic and thermal Energies -1431.980980 Eh
Sum of electronic and thermal Enthalpies -1431.980036 Eh
Sum of electronic and thermal Free Energies -1432.059231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7478 0.6167 -0.6245 3.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1360 -168.3154 -157.6264 24.0324 9.1329 3.5572

JOB |

Energies

Energy Value Units
SCF Done: -1432.27936663 Eh

Energy Value Units
HF -1432.2793666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7478 0.6167 -0.6245 3.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1360 -168.3154 -157.6264 24.0324 9.1329 3.5572

JOB |

Energies

Energy Value Units
SCF Done: -1432.27936663 Eh

Energy Value Units
HF -1432.2793666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7478 0.6167 -0.6245 3.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1360 -168.3154 -157.6264 24.0324 9.1329 3.5572

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1432.37288772 Eh

Energy Value Units
HF -1432.3728877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6355 0.3566 -0.5645 3.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1850 -167.2619 -156.7058 23.0266 9.0920 3.8172

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