GENERAL INFO

Title: triclopyricarb_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423718
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H13Cl3N2O4
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: -2370.76123806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4042 -2.0472 0.7925 4.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0364 -147.5019 -154.4941 -11.6569 2.5535 12.2852

JOB |

Energies

Energy Value Units
SCF Done: -2370.76123806 Eh
Zero-point correction 0.263648 Eh
Thermal correction to Energy 0.286696 Eh
Thermal correction to Enthalpy 0.287640 Eh
Thermal correction to Gibbs Free Energy 0.209144 Eh
Sum of electronic and zero-point Energies -2370.497590 Eh
Sum of electronic and thermal Energies -2370.474542 Eh
Sum of electronic and thermal Enthalpies -2370.473598 Eh
Sum of electronic and thermal Free Energies -2370.552094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4042 -2.0472 0.7925 4.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0364 -147.5020 -154.4941 -11.6569 2.5535 12.2852

JOB |

Energies

Energy Value Units
SCF Done: -2370.76123806 Eh

Energy Value Units
HF -2370.7612381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4042 -2.0472 0.7925 4.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0364 -147.5019 -154.4941 -11.6569 2.5535 12.2852

JOB |

Energies

Energy Value Units
SCF Done: -2370.76123806 Eh

Energy Value Units
HF -2370.7612381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4042 -2.0472 0.7925 4.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0364 -147.5019 -154.4941 -11.6569 2.5535 12.2852

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2370.84718523 Eh

Energy Value Units
HF -2370.8471852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4384 -2.1577 0.9848 5.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0982 -147.1810 -154.1755 -11.0235 2.5348 11.8500

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