GENERAL INFO

Title: dimethachlor_CONF133_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369575
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: -1171.90037192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3093 7.8084 -2.4856 8.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8798 -130.8653 -102.0011 3.6245 10.7196 0.1398

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Energies

Energy Value Units
SCF Done: -1171.90037192 Eh
Zero-point correction 0.290644 Eh
Thermal correction to Energy 0.308906 Eh
Thermal correction to Enthalpy 0.309850 Eh
Thermal correction to Gibbs Free Energy 0.243075 Eh
Sum of electronic and zero-point Energies -1171.609728 Eh
Sum of electronic and thermal Energies -1171.591466 Eh
Sum of electronic and thermal Enthalpies -1171.590522 Eh
Sum of electronic and thermal Free Energies -1171.657297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3093 7.8084 -2.4856 8.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8798 -130.8654 -102.0011 3.6245 10.7196 0.1398

JOB |

Energies

Energy Value Units
SCF Done: -1171.90037192 Eh

Energy Value Units
HF -1171.9003719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3093 7.8084 -2.4856 8.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8798 -130.8653 -102.0011 3.6245 10.7196 0.1398

JOB |

Energies

Energy Value Units
SCF Done: -1171.90037192 Eh

Energy Value Units
HF -1171.9003719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3093 7.8084 -2.4856 8.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8798 -130.8653 -102.0011 3.6245 10.7196 0.1398

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1171.95151856 Eh

Energy Value Units
HF -1171.9515186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2646 7.7112 -2.3428 8.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9699 -130.4701 -101.9478 3.4728 10.1939 0.1983

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