GENERAL INFO

Title: carfentrazone-ethyl_CONF110_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365450
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: -2190.38482156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9656 -2.0313 5.3507 6.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1418 -162.8270 -172.2311 -15.5904 3.4308 -1.5810

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Energies

Energy Value Units
SCF Done: -2190.38482156 Eh
Zero-point correction 0.285473 Eh
Thermal correction to Energy 0.310511 Eh
Thermal correction to Enthalpy 0.311455 Eh
Thermal correction to Gibbs Free Energy 0.227772 Eh
Sum of electronic and zero-point Energies -2190.099349 Eh
Sum of electronic and thermal Energies -2190.074311 Eh
Sum of electronic and thermal Enthalpies -2190.073367 Eh
Sum of electronic and thermal Free Energies -2190.157050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9656 -2.0313 5.3507 6.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1418 -162.8270 -172.2311 -15.5904 3.4307 -1.5810

JOB |

Energies

Energy Value Units
SCF Done: -2190.38482156 Eh

Energy Value Units
HF -2190.3848216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9656 -2.0313 5.3507 6.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1418 -162.8270 -172.2311 -15.5904 3.4307 -1.5810

JOB |

Energies

Energy Value Units
SCF Done: -2190.38482156 Eh

Energy Value Units
HF -2190.3848216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9656 -2.0313 5.3507 6.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1418 -162.8270 -172.2311 -15.5904 3.4307 -1.5810

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2190.47825853 Eh

Energy Value Units
HF -2190.4782585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0817 -1.9900 5.4497 7.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0233 -161.8347 -171.6651 -15.3617 3.4013 -1.6256

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