GENERAL INFO

Title: carfentrazone-ethyl_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365453
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2190.39107163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7041 1.0766 4.7361 5.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8214 -173.5698 -160.6013 12.7367 -2.3216 -7.9434

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Energies

Energy Value Units
SCF Done: -2190.39107163 Eh
Zero-point correction 0.285276 Eh
Thermal correction to Energy 0.310453 Eh
Thermal correction to Enthalpy 0.311397 Eh
Thermal correction to Gibbs Free Energy 0.226800 Eh
Sum of electronic and zero-point Energies -2190.105796 Eh
Sum of electronic and thermal Energies -2190.080619 Eh
Sum of electronic and thermal Enthalpies -2190.079675 Eh
Sum of electronic and thermal Free Energies -2190.164272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7041 1.0766 4.7361 5.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8214 -173.5698 -160.6013 12.7367 -2.3216 -7.9434

JOB |

Energies

Energy Value Units
SCF Done: -2190.39107163 Eh

Energy Value Units
HF -2190.3910716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7041 1.0766 4.7361 5.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8214 -173.5698 -160.6013 12.7367 -2.3216 -7.9434

JOB |

Energies

Energy Value Units
SCF Done: -2190.39107163 Eh

Energy Value Units
HF -2190.3910716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7041 1.0766 4.7361 5.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8214 -173.5698 -160.6013 12.7367 -2.3216 -7.9434

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2190.48477186 Eh

Energy Value Units
HF -2190.4847719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8139 1.1511 4.7850 5.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3290 -172.6459 -160.1558 12.5677 -2.3313 -7.8451

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