GENERAL INFO

Title: clopyralid_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378133
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1356.24807494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1813 -3.1233 -1.2849 3.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5873 -61.1589 -78.5685 -9.0094 4.8113 -1.6812

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Energies

Energy Value Units
SCF Done: -1356.24807494 Eh
Zero-point correction 0.083329 Eh
Thermal correction to Energy 0.092826 Eh
Thermal correction to Enthalpy 0.093770 Eh
Thermal correction to Gibbs Free Energy 0.046719 Eh
Sum of electronic and zero-point Energies -1356.164746 Eh
Sum of electronic and thermal Energies -1356.155249 Eh
Sum of electronic and thermal Enthalpies -1356.154305 Eh
Sum of electronic and thermal Free Energies -1356.201356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1813 -3.1233 -1.2849 3.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5873 -61.1589 -78.5685 -9.0094 4.8113 -1.6812

JOB |

Energies

Energy Value Units
SCF Done: -1356.24807494 Eh

Energy Value Units
HF -1356.2480749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1813 -3.1233 -1.2849 3.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5873 -61.1589 -78.5685 -9.0094 4.8113 -1.6812

JOB |

Energies

Energy Value Units
SCF Done: -1356.24807494 Eh

Energy Value Units
HF -1356.2480749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1813 -3.1233 -1.2849 3.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5873 -61.1589 -78.5685 -9.0094 4.8113 -1.6812

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1356.28859051 Eh

Energy Value Units
HF -1356.2885905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2570 -3.0259 -1.3032 3.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2801 -61.0811 -78.1328 -8.7420 4.7412 -1.7970

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