GENERAL INFO

Title: triclopyr_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244816
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

JOB |

Energies

Energy Value Units
SCF Done: -1930.44204736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8169 -0.0663 -2.0519 2.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4143 -99.5586 -103.1042 -12.1862 -4.5843 -2.5258

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Energies

Energy Value Units
SCF Done: -1930.44204736 Eh
Zero-point correction 0.106529 Eh
Thermal correction to Energy 0.119572 Eh
Thermal correction to Enthalpy 0.120516 Eh
Thermal correction to Gibbs Free Energy 0.064251 Eh
Sum of electronic and zero-point Energies -1930.335518 Eh
Sum of electronic and thermal Energies -1930.322476 Eh
Sum of electronic and thermal Enthalpies -1930.321532 Eh
Sum of electronic and thermal Free Energies -1930.377797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8169 -0.0663 -2.0519 2.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4143 -99.5586 -103.1042 -12.1862 -4.5843 -2.5258

JOB |

Energies

Energy Value Units
SCF Done: -1930.44204736 Eh

Energy Value Units
HF -1930.4420474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8169 -0.0663 -2.0519 2.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4143 -99.5586 -103.1042 -12.1862 -4.5843 -2.5258

JOB |

Energies

Energy Value Units
SCF Done: -1930.44204736 Eh

Energy Value Units
HF -1930.4420474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8169 -0.0663 -2.0519 2.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4143 -99.5586 -103.1042 -12.1862 -4.5843 -2.5258

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1930.49687065 Eh

Energy Value Units
HF -1930.4968706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9171 -0.0347 -2.1228 2.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2441 -99.0932 -102.5995 -11.9410 -4.7967 -2.4353

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