GENERAL INFO

Title: triclopyricarb_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423724
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2370.76863703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7328 3.4037 0.5083 4.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5621 -167.8952 -147.6622 12.5185 -2.0772 -0.0092

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Energies

Energy Value Units
SCF Done: -2370.76863703 Eh
Zero-point correction 0.263561 Eh
Thermal correction to Energy 0.286686 Eh
Thermal correction to Enthalpy 0.287630 Eh
Thermal correction to Gibbs Free Energy 0.208340 Eh
Sum of electronic and zero-point Energies -2370.505076 Eh
Sum of electronic and thermal Energies -2370.481951 Eh
Sum of electronic and thermal Enthalpies -2370.481007 Eh
Sum of electronic and thermal Free Energies -2370.560297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7328 3.4037 0.5083 4.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5621 -167.8952 -147.6622 12.5185 -2.0772 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -2370.76863703 Eh

Energy Value Units
HF -2370.768637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7328 3.4037 0.5083 4.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5621 -167.8952 -147.6622 12.5185 -2.0772 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -2370.76863703 Eh

Energy Value Units
HF -2370.768637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7328 3.4037 0.5083 4.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5621 -167.8952 -147.6622 12.5185 -2.0772 -0.0092

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2370.85514362 Eh

Energy Value Units
HF -2370.8551436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7514 3.3455 0.3183 4.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6248 -167.5374 -147.5031 12.0592 -2.0467 0.4128

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