GENERAL INFO

Title: triclopyr_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378048
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1930.44104205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2926 2.8701 0.7688 2.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0464 -111.2190 -93.3739 2.0669 1.5882 -3.7820

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Energies

Energy Value Units
SCF Done: -1930.44104205 Eh
Zero-point correction 0.106723 Eh
Thermal correction to Energy 0.119710 Eh
Thermal correction to Enthalpy 0.120654 Eh
Thermal correction to Gibbs Free Energy 0.064576 Eh
Sum of electronic and zero-point Energies -1930.334319 Eh
Sum of electronic and thermal Energies -1930.321332 Eh
Sum of electronic and thermal Enthalpies -1930.320388 Eh
Sum of electronic and thermal Free Energies -1930.376466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2926 2.8701 0.7688 2.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0464 -111.2190 -93.3739 2.0669 1.5882 -3.7820

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Energies

Energy Value Units
SCF Done: -1930.44104205 Eh

Energy Value Units
HF -1930.4410421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2926 2.8701 0.7688 2.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0464 -111.2190 -93.3739 2.0669 1.5882 -3.7820

JOB |

Energies

Energy Value Units
SCF Done: -1930.44104205 Eh

Energy Value Units
HF -1930.4410421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2926 2.8701 0.7688 2.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0464 -111.2190 -93.3739 2.0669 1.5882 -3.7820

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1930.49579837 Eh

Energy Value Units
HF -1930.4957984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2357 2.9630 0.7786 3.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0806 -110.7764 -92.9175 2.5017 1.6704 -3.7559

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