GENERAL INFO

Title: clopyralid_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378134
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H3Cl2NO2
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: -1356.24870889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0315 -2.8887 -1.2424 3.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0872 -61.6861 -78.5634 -8.5428 4.6598 -1.7399

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Energies

Energy Value Units
SCF Done: -1356.24870889 Eh
Zero-point correction 0.083389 Eh
Thermal correction to Energy 0.092931 Eh
Thermal correction to Enthalpy 0.093875 Eh
Thermal correction to Gibbs Free Energy 0.046586 Eh
Sum of electronic and zero-point Energies -1356.165319 Eh
Sum of electronic and thermal Energies -1356.155778 Eh
Sum of electronic and thermal Enthalpies -1356.154834 Eh
Sum of electronic and thermal Free Energies -1356.202123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0315 -2.8887 -1.2424 3.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0872 -61.6861 -78.5634 -8.5428 4.6598 -1.7399

JOB |

Energies

Energy Value Units
SCF Done: -1356.24870889 Eh

Energy Value Units
HF -1356.2487089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0315 -2.8887 -1.2424 3.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0872 -61.6861 -78.5634 -8.5428 4.6598 -1.7399

JOB |

Energies

Energy Value Units
SCF Done: -1356.24870889 Eh

Energy Value Units
HF -1356.2487089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0315 -2.8887 -1.2424 3.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0872 -61.6861 -78.5634 -8.5428 4.6598 -1.7399

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1356.28952156 Eh

Energy Value Units
HF -1356.2895216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1038 -2.7860 -1.2538 3.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7622 -61.6377 -78.1239 -8.2505 4.5697 -1.8566

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