GENERAL INFO

Title: triclopyr_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378050
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H4Cl3NO3
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: -1930.44425965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2273 2.6299 0.7444 2.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3674 -110.4743 -93.6873 2.0759 1.4250 -3.6912

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Energies

Energy Value Units
SCF Done: -1930.44425965 Eh
Zero-point correction 0.106856 Eh
Thermal correction to Energy 0.119868 Eh
Thermal correction to Enthalpy 0.120812 Eh
Thermal correction to Gibbs Free Energy 0.064626 Eh
Sum of electronic and zero-point Energies -1930.337404 Eh
Sum of electronic and thermal Energies -1930.324392 Eh
Sum of electronic and thermal Enthalpies -1930.323448 Eh
Sum of electronic and thermal Free Energies -1930.379634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2273 2.6299 0.7444 2.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3674 -110.4743 -93.6873 2.0759 1.4250 -3.6912

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Energies

Energy Value Units
SCF Done: -1930.44425965 Eh

Energy Value Units
HF -1930.4442597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2273 2.6299 0.7444 2.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3674 -110.4743 -93.6873 2.0759 1.4250 -3.6912

JOB |

Energies

Energy Value Units
SCF Done: -1930.44425965 Eh

Energy Value Units
HF -1930.4442597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2273 2.6299 0.7444 2.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3674 -110.4743 -93.6873 2.0759 1.4250 -3.6912

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1930.49932298 Eh

Energy Value Units
HF -1930.499323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1804 2.7047 0.7498 2.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3962 -110.0020 -93.2376 2.5052 1.4917 -3.6508

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