GENERAL INFO

Title: carfentrazone-ethyl_CONF115_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365448
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: -2190.38363399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5600 -0.9038 2.7927 3.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3997 -178.1772 -158.3847 26.0128 3.7792 -5.2763

JOB |

Energies

Energy Value Units
SCF Done: -2190.38363399 Eh
Zero-point correction 0.284666 Eh
Thermal correction to Energy 0.310055 Eh
Thermal correction to Enthalpy 0.310999 Eh
Thermal correction to Gibbs Free Energy 0.225522 Eh
Sum of electronic and zero-point Energies -2190.098968 Eh
Sum of electronic and thermal Energies -2190.073579 Eh
Sum of electronic and thermal Enthalpies -2190.072635 Eh
Sum of electronic and thermal Free Energies -2190.158112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5600 -0.9038 2.7927 3.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3997 -178.1772 -158.3847 26.0128 3.7792 -5.2763

JOB |

Energies

Energy Value Units
SCF Done: -2190.38363399 Eh

Energy Value Units
HF -2190.383634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5600 -0.9038 2.7927 3.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3997 -178.1772 -158.3847 26.0128 3.7792 -5.2763

JOB |

Energies

Energy Value Units
SCF Done: -2190.38363399 Eh

Energy Value Units
HF -2190.383634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5600 -0.9038 2.7927 3.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3997 -178.1772 -158.3847 26.0128 3.7792 -5.2763

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2190.47710414 Eh

Energy Value Units
HF -2190.4771041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6637 -0.8716 2.8509 3.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0859 -177.6633 -157.5313 26.1471 3.7750 -5.0449

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