GENERAL INFO

Title: dicamba_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244930
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: -1454.75974718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6396 -1.3011 -0.0744 1.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7091 -76.0745 -92.5227 1.6250 8.6142 3.8240

JOB |

Energies

Energy Value Units
SCF Done: -1454.75974718 Eh
Zero-point correction 0.126861 Eh
Thermal correction to Energy 0.139505 Eh
Thermal correction to Enthalpy 0.140450 Eh
Thermal correction to Gibbs Free Energy 0.086382 Eh
Sum of electronic and zero-point Energies -1454.632886 Eh
Sum of electronic and thermal Energies -1454.620242 Eh
Sum of electronic and thermal Enthalpies -1454.619298 Eh
Sum of electronic and thermal Free Energies -1454.673366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6396 -1.3011 -0.0744 1.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7091 -76.0745 -92.5227 1.6250 8.6142 3.8240

JOB |

Energies

Energy Value Units
SCF Done: -1454.75974718 Eh

Energy Value Units
HF -1454.7597472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6396 -1.3011 -0.0744 1.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7091 -76.0745 -92.5227 1.6250 8.6142 3.8240

JOB |

Energies

Energy Value Units
SCF Done: -1454.75974718 Eh

Energy Value Units
HF -1454.7597472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6396 -1.3011 -0.0744 1.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7091 -76.0745 -92.5227 1.6250 8.6142 3.8240

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1454.80720613 Eh

Energy Value Units
HF -1454.8072061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6508 -1.2617 0.0952 1.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6547 -76.1710 -91.8688 1.4599 8.4978 3.9836

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