GENERAL INFO

Title: triclopyricarb_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423721
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

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Energies

Energy Value Units
SCF Done: -2370.76934259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0899 4.2955 -1.6915 5.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6668 -168.9151 -149.8550 -2.6316 -6.2376 9.2687

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Energies

Energy Value Units
SCF Done: -2370.76934259 Eh
Zero-point correction 0.263874 Eh
Thermal correction to Energy 0.286790 Eh
Thermal correction to Enthalpy 0.287734 Eh
Thermal correction to Gibbs Free Energy 0.209873 Eh
Sum of electronic and zero-point Energies -2370.505469 Eh
Sum of electronic and thermal Energies -2370.482553 Eh
Sum of electronic and thermal Enthalpies -2370.481609 Eh
Sum of electronic and thermal Free Energies -2370.559470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0899 4.2955 -1.6915 5.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6668 -168.9151 -149.8550 -2.6316 -6.2376 9.2687

JOB |

Energies

Energy Value Units
SCF Done: -2370.76934259 Eh

Energy Value Units
HF -2370.7693426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0899 4.2955 -1.6915 5.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6668 -168.9151 -149.8550 -2.6316 -6.2376 9.2687

JOB |

Energies

Energy Value Units
SCF Done: -2370.76934259 Eh

Energy Value Units
HF -2370.7693426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0899 4.2955 -1.6915 5.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6668 -168.9151 -149.8550 -2.6316 -6.2376 9.2687

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2370.85554424 Eh

Energy Value Units
HF -2370.8555442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2091 4.2573 -1.7165 5.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6019 -168.0931 -149.6789 -2.8082 -5.8056 8.9690

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