GENERAL INFO

Title: dimethachlor_CONF89_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369572
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: -1171.90103698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5022 4.2520 0.0367 6.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6830 -111.5486 -100.5719 -19.3751 -4.7078 2.9613

JOB |

Energies

Energy Value Units
SCF Done: -1171.90103698 Eh
Zero-point correction 0.290961 Eh
Thermal correction to Energy 0.309010 Eh
Thermal correction to Enthalpy 0.309955 Eh
Thermal correction to Gibbs Free Energy 0.243892 Eh
Sum of electronic and zero-point Energies -1171.610076 Eh
Sum of electronic and thermal Energies -1171.592027 Eh
Sum of electronic and thermal Enthalpies -1171.591082 Eh
Sum of electronic and thermal Free Energies -1171.657145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5022 4.2520 0.0367 6.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6830 -111.5486 -100.5719 -19.3751 -4.7078 2.9613

JOB |

Energies

Energy Value Units
SCF Done: -1171.90103698 Eh

Energy Value Units
HF -1171.901037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5022 4.2520 0.0367 6.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6830 -111.5487 -100.5719 -19.3751 -4.7078 2.9613

JOB |

Energies

Energy Value Units
SCF Done: -1171.90103698 Eh

Energy Value Units
HF -1171.901037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5022 4.2520 0.0367 6.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6830 -111.5487 -100.5719 -19.3751 -4.7078 2.9613

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1171.95210335 Eh

Energy Value Units
HF -1171.9521033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4738 4.2736 0.0748 6.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3497 -111.7619 -100.6213 -18.8506 -4.5289 2.9074

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