GENERAL INFO

Title: triclopyr_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244818
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: -1930.44510429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8565 -0.0974 -1.7759 2.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3886 -99.4706 -102.9682 -11.3920 -3.9639 -2.5106

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Energies

Energy Value Units
SCF Done: -1930.44510429 Eh
Zero-point correction 0.106771 Eh
Thermal correction to Energy 0.119806 Eh
Thermal correction to Enthalpy 0.120750 Eh
Thermal correction to Gibbs Free Energy 0.064427 Eh
Sum of electronic and zero-point Energies -1930.338333 Eh
Sum of electronic and thermal Energies -1930.325298 Eh
Sum of electronic and thermal Enthalpies -1930.324354 Eh
Sum of electronic and thermal Free Energies -1930.380677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8565 -0.0974 -1.7759 2.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3886 -99.4706 -102.9682 -11.3920 -3.9639 -2.5106

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Energies

Energy Value Units
SCF Done: -1930.44510429 Eh

Energy Value Units
HF -1930.4451043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8565 -0.0974 -1.7759 2.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3886 -99.4706 -102.9682 -11.3920 -3.9639 -2.5106

JOB |

Energies

Energy Value Units
SCF Done: -1930.44510429 Eh

Energy Value Units
HF -1930.4451043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8565 -0.0974 -1.7759 2.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3886 -99.4706 -102.9682 -11.3920 -3.9639 -2.5106

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1930.50023322 Eh

Energy Value Units
HF -1930.5002332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9489 -0.0718 -1.8398 2.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2226 -99.0163 -102.4710 -11.1168 -4.1810 -2.4091

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