GENERAL INFO

Title: dimethachlor_CONF59_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369574
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: -1171.90133976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8802 4.8988 0.4022 4.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7899 -129.0347 -103.3948 0.2456 7.4393 1.1788

JOB |

Energies

Energy Value Units
SCF Done: -1171.90133976 Eh
Zero-point correction 0.290795 Eh
Thermal correction to Energy 0.308902 Eh
Thermal correction to Enthalpy 0.309846 Eh
Thermal correction to Gibbs Free Energy 0.243592 Eh
Sum of electronic and zero-point Energies -1171.610545 Eh
Sum of electronic and thermal Energies -1171.592438 Eh
Sum of electronic and thermal Enthalpies -1171.591493 Eh
Sum of electronic and thermal Free Energies -1171.657748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8802 4.8988 0.4022 4.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7899 -129.0347 -103.3948 0.2456 7.4393 1.1788

JOB |

Energies

Energy Value Units
SCF Done: -1171.90133976 Eh

Energy Value Units
HF -1171.9013398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8802 4.8988 0.4022 4.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7899 -129.0347 -103.3948 0.2456 7.4393 1.1788

JOB |

Energies

Energy Value Units
SCF Done: -1171.90133976 Eh

Energy Value Units
HF -1171.9013398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8802 4.8988 0.4022 4.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7899 -129.0347 -103.3948 0.2456 7.4393 1.1788

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1171.95227394 Eh

Energy Value Units
HF -1171.9522739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9232 4.8930 0.4161 4.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1796 -128.4202 -103.4498 -0.0513 7.2522 1.3012

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