GENERAL INFO

Title: dimethachlor_CONF121_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369576
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: -1171.90203917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8038 -8.6135 -0.6772 9.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3986 -122.1933 -100.8233 14.8846 5.8344 0.5894

JOB |

Energies

Energy Value Units
SCF Done: -1171.90203917 Eh
Zero-point correction 0.290438 Eh
Thermal correction to Energy 0.308585 Eh
Thermal correction to Enthalpy 0.309529 Eh
Thermal correction to Gibbs Free Energy 0.243515 Eh
Sum of electronic and zero-point Energies -1171.611601 Eh
Sum of electronic and thermal Energies -1171.593454 Eh
Sum of electronic and thermal Enthalpies -1171.592510 Eh
Sum of electronic and thermal Free Energies -1171.658524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8038 -8.6135 -0.6772 9.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3986 -122.1933 -100.8233 14.8846 5.8343 0.5894

JOB |

Energies

Energy Value Units
SCF Done: -1171.90203917 Eh

Energy Value Units
HF -1171.9020392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8038 -8.6135 -0.6772 9.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3986 -122.1933 -100.8233 14.8846 5.8344 0.5894

JOB |

Energies

Energy Value Units
SCF Done: -1171.90203917 Eh

Energy Value Units
HF -1171.9020392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8038 -8.6135 -0.6772 9.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3986 -122.1933 -100.8233 14.8846 5.8344 0.5894

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1171.95306812 Eh

Energy Value Units
HF -1171.9530681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6984 -8.4250 -0.6300 9.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3226 -122.1248 -100.8542 14.4725 5.7167 0.5102

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