GENERAL INFO

Title: dicamba_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244932
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H6Cl2O3
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: -1454.75967494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7293 -0.1186 -4.2531 4.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8897 -69.6012 -95.4864 1.3756 -2.5977 -7.0052

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Energies

Energy Value Units
SCF Done: -1454.75967494 Eh
Zero-point correction 0.126947 Eh
Thermal correction to Energy 0.139476 Eh
Thermal correction to Enthalpy 0.140421 Eh
Thermal correction to Gibbs Free Energy 0.087004 Eh
Sum of electronic and zero-point Energies -1454.632728 Eh
Sum of electronic and thermal Energies -1454.620198 Eh
Sum of electronic and thermal Enthalpies -1454.619254 Eh
Sum of electronic and thermal Free Energies -1454.672671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7293 -0.1186 -4.2531 4.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8897 -69.6012 -95.4864 1.3756 -2.5977 -7.0052

JOB |

Energies

Energy Value Units
SCF Done: -1454.75967494 Eh

Energy Value Units
HF -1454.7596749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7293 -0.1186 -4.2531 4.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8897 -69.6012 -95.4864 1.3756 -2.5977 -7.0052

JOB |

Energies

Energy Value Units
SCF Done: -1454.75967494 Eh

Energy Value Units
HF -1454.7596749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7293 -0.1186 -4.2531 4.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8897 -69.6012 -95.4864 1.3756 -2.5977 -7.0052

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1454.80708526 Eh

Energy Value Units
HF -1454.8070853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7606 -0.0562 -4.1812 4.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8608 -69.6716 -94.8664 1.2452 -2.8056 -6.9413

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