GENERAL INFO

Title: butachlor_CONF460_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369632
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H26ClNO2
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: -1329.21524811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9249 -5.6306 -0.5981 5.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5140 -159.2899 -131.2265 -10.9072 6.0056 4.2805

JOB |

Energies

Energy Value Units
SCF Done: -1329.21524811 Eh
Zero-point correction 0.404849 Eh
Thermal correction to Energy 0.428021 Eh
Thermal correction to Enthalpy 0.428966 Eh
Thermal correction to Gibbs Free Energy 0.350796 Eh
Sum of electronic and zero-point Energies -1328.810399 Eh
Sum of electronic and thermal Energies -1328.787227 Eh
Sum of electronic and thermal Enthalpies -1328.786283 Eh
Sum of electronic and thermal Free Energies -1328.864452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9249 -5.6306 -0.5981 5.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5140 -159.2899 -131.2265 -10.9072 6.0056 4.2805

JOB |

Energies

Energy Value Units
SCF Done: -1329.21524811 Eh

Energy Value Units
HF -1329.2152481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9249 -5.6306 -0.5981 5.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5140 -159.2899 -131.2265 -10.9072 6.0056 4.2805

JOB |

Energies

Energy Value Units
SCF Done: -1329.21524811 Eh

Energy Value Units
HF -1329.2152481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9249 -5.6306 -0.5981 5.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5140 -159.2899 -131.2265 -10.9072 6.0056 4.2805

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1329.27540194 Eh

Energy Value Units
HF -1329.2754019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8596 -5.6080 -0.5630 5.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6048 -158.9342 -131.1141 -10.5430 5.8886 4.0620

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