GENERAL INFO

Title: dimethachlor_CONF60_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369573
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H18ClNO2
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: -1171.90134324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8402 4.8829 0.4296 4.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8268 -128.9485 -103.3824 0.4564 7.4801 1.1550

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Energies

Energy Value Units
SCF Done: -1171.90134324 Eh
Zero-point correction 0.290832 Eh
Thermal correction to Energy 0.308917 Eh
Thermal correction to Enthalpy 0.309861 Eh
Thermal correction to Gibbs Free Energy 0.243710 Eh
Sum of electronic and zero-point Energies -1171.610511 Eh
Sum of electronic and thermal Energies -1171.592426 Eh
Sum of electronic and thermal Enthalpies -1171.591482 Eh
Sum of electronic and thermal Free Energies -1171.657633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8402 4.8829 0.4296 4.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8268 -128.9485 -103.3824 0.4564 7.4801 1.1550

JOB |

Energies

Energy Value Units
SCF Done: -1171.90134324 Eh

Energy Value Units
HF -1171.9013432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8402 4.8829 0.4296 4.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8268 -128.9485 -103.3824 0.4564 7.4801 1.1550

JOB |

Energies

Energy Value Units
SCF Done: -1171.90134324 Eh

Energy Value Units
HF -1171.9013432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8402 4.8829 0.4296 4.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8268 -128.9485 -103.3824 0.4564 7.4801 1.1550

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1171.95227768 Eh

Energy Value Units
HF -1171.9522777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8836 4.8779 0.4428 4.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2116 -128.3418 -103.4363 0.1529 7.2904 1.2791

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