GENERAL INFO

Title: pyraziflumid_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423803
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H10F5N3O
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: -1431.08278408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5719 -10.6293 6.7767 12.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0241 -149.2198 -152.5009 -11.5143 11.5144 -4.2616

JOB |

Energies

Energy Value Units
SCF Done: -1431.08278408 Eh
Zero-point correction 0.251597 Eh
Thermal correction to Energy 0.273386 Eh
Thermal correction to Enthalpy 0.274330 Eh
Thermal correction to Gibbs Free Energy 0.198132 Eh
Sum of electronic and zero-point Energies -1430.831187 Eh
Sum of electronic and thermal Energies -1430.809398 Eh
Sum of electronic and thermal Enthalpies -1430.808454 Eh
Sum of electronic and thermal Free Energies -1430.884653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5719 -10.6293 6.7767 12.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0241 -149.2198 -152.5009 -11.5143 11.5144 -4.2616

JOB |

Energies

Energy Value Units
SCF Done: -1431.08278408 Eh

Energy Value Units
HF -1431.0827841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5719 -10.6293 6.7767 12.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0241 -149.2198 -152.5009 -11.5143 11.5144 -4.2616

JOB |

Energies

Energy Value Units
SCF Done: -1431.08278408 Eh

Energy Value Units
HF -1431.0827841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5719 -10.6293 6.7767 12.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0241 -149.2198 -152.5009 -11.5143 11.5144 -4.2616

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1431.17826442 Eh

Energy Value Units
HF -1431.1782644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5831 -10.2628 6.6449 12.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1687 -147.9565 -151.8121 -11.4332 11.2502 -4.2896

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