GENERAL INFO

Title: carfentrazone-ethyl_CONF112_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365449
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H14Cl2F3N3O3
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: -2190.38482158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9669 -2.0299 5.3505 6.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1399 -162.8291 -172.2290 -15.5840 3.4317 -1.5798

JOB |

Energies

Energy Value Units
SCF Done: -2190.38482158 Eh
Zero-point correction 0.285472 Eh
Thermal correction to Energy 0.310509 Eh
Thermal correction to Enthalpy 0.311453 Eh
Thermal correction to Gibbs Free Energy 0.227781 Eh
Sum of electronic and zero-point Energies -2190.099349 Eh
Sum of electronic and thermal Energies -2190.074312 Eh
Sum of electronic and thermal Enthalpies -2190.073368 Eh
Sum of electronic and thermal Free Energies -2190.157041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9669 -2.0299 5.3505 6.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1399 -162.8291 -172.2290 -15.5840 3.4317 -1.5798

JOB |

Energies

Energy Value Units
SCF Done: -2190.38482158 Eh

Energy Value Units
HF -2190.3848216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9669 -2.0299 5.3505 6.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1399 -162.8291 -172.2290 -15.5840 3.4317 -1.5798

JOB |

Energies

Energy Value Units
SCF Done: -2190.38482158 Eh

Energy Value Units
HF -2190.3848216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9669 -2.0299 5.3505 6.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1399 -162.8291 -172.2290 -15.5840 3.4317 -1.5798

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2190.47825804 Eh

Energy Value Units
HF -2190.478258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0829 -1.9886 5.4495 7.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0217 -161.8365 -171.6631 -15.3553 3.4023 -1.6246

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