GENERAL INFO

Title: carfentrazone-ethyl_CONF46_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365446
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: -2190.38486154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1080 0.0725 -0.3844 3.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5829 -174.3132 -159.7882 17.2008 12.1353 -8.4970

JOB |

Energies

Energy Value Units
SCF Done: -2190.38486154 Eh
Zero-point correction 0.285084 Eh
Thermal correction to Energy 0.310228 Eh
Thermal correction to Enthalpy 0.311172 Eh
Thermal correction to Gibbs Free Energy 0.226792 Eh
Sum of electronic and zero-point Energies -2190.099778 Eh
Sum of electronic and thermal Energies -2190.074634 Eh
Sum of electronic and thermal Enthalpies -2190.073690 Eh
Sum of electronic and thermal Free Energies -2190.158070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1080 0.0725 -0.3844 3.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5829 -174.3132 -159.7882 17.2008 12.1353 -8.4970

JOB |

Energies

Energy Value Units
SCF Done: -2190.38486154 Eh

Energy Value Units
HF -2190.3848615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1080 0.0725 -0.3844 3.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5829 -174.3132 -159.7882 17.2008 12.1353 -8.4970

JOB |

Energies

Energy Value Units
SCF Done: -2190.38486154 Eh

Energy Value Units
HF -2190.3848615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1080 0.0725 -0.3844 3.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5829 -174.3132 -159.7882 17.2008 12.1353 -8.4970

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2190.47837135 Eh

Energy Value Units
HF -2190.4783714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2147 0.1480 -0.4010 3.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2351 -173.4114 -159.2128 17.0590 12.3965 -8.5373

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