GENERAL INFO

Title: chlorpropham_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370169
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H12ClNO2
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: -1053.95290935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4409 5.3697 0.7571 6.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1677 -85.6205 -93.1600 8.6433 0.7448 0.0356

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Energies

Energy Value Units
SCF Done: -1053.95290935 Eh
Zero-point correction 0.205688 Eh
Thermal correction to Energy 0.219609 Eh
Thermal correction to Enthalpy 0.220553 Eh
Thermal correction to Gibbs Free Energy 0.162600 Eh
Sum of electronic and zero-point Energies -1053.747222 Eh
Sum of electronic and thermal Energies -1053.733300 Eh
Sum of electronic and thermal Enthalpies -1053.732356 Eh
Sum of electronic and thermal Free Energies -1053.790310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4409 5.3697 0.7571 6.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1677 -85.6205 -93.1600 8.6433 0.7448 0.0356

JOB |

Energies

Energy Value Units
SCF Done: -1053.95290935 Eh

Energy Value Units
HF -1053.9529094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4409 5.3697 0.7571 6.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1677 -85.6205 -93.1600 8.6433 0.7448 0.0356

JOB |

Energies

Energy Value Units
SCF Done: -1053.95290935 Eh

Energy Value Units
HF -1053.9529094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4409 5.3697 0.7571 6.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1677 -85.6205 -93.1600 8.6433 0.7448 0.0356

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1053.99865142 Eh

Energy Value Units
HF -1053.9986514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4838 5.4125 0.7485 6.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4024 -85.5347 -92.7753 8.3420 0.7312 0.0333

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