GENERAL INFO

Title: fluxapyroxad_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250937
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: -1432.27936648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7501 0.6170 0.6269 3.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1568 -168.2989 -157.6206 -24.0465 9.1376 -3.5606

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Energies

Energy Value Units
SCF Done: -1432.27936648 Eh
Zero-point correction 0.275299 Eh
Thermal correction to Energy 0.298391 Eh
Thermal correction to Enthalpy 0.299335 Eh
Thermal correction to Gibbs Free Energy 0.220183 Eh
Sum of electronic and zero-point Energies -1432.004068 Eh
Sum of electronic and thermal Energies -1431.980976 Eh
Sum of electronic and thermal Enthalpies -1431.980032 Eh
Sum of electronic and thermal Free Energies -1432.059183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7501 0.6170 0.6269 3.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1568 -168.2989 -157.6206 -24.0465 9.1376 -3.5606

JOB |

Energies

Energy Value Units
SCF Done: -1432.27936648 Eh

Energy Value Units
HF -1432.2793665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7501 0.6170 0.6269 3.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1568 -168.2989 -157.6206 -24.0465 9.1376 -3.5606

JOB |

Energies

Energy Value Units
SCF Done: -1432.27936648 Eh

Energy Value Units
HF -1432.2793665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7501 0.6170 0.6269 3.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1568 -168.2989 -157.6206 -24.0465 9.1376 -3.5606

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1432.37288627 Eh

Energy Value Units
HF -1432.3728863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6376 0.3569 0.5668 3.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2047 -167.2458 -156.7004 -23.0404 9.0969 -3.8208

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