GENERAL INFO

Title: pretilachlor_CONF1337_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369323
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: -1329.21646716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0860 -7.2299 0.6294 8.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5772 -143.4744 -136.0801 -14.2163 4.8922 3.3906

JOB |

Energies

Energy Value Units
SCF Done: -1329.21646716 Eh
Zero-point correction 0.405288 Eh
Thermal correction to Energy 0.428215 Eh
Thermal correction to Enthalpy 0.429159 Eh
Thermal correction to Gibbs Free Energy 0.352467 Eh
Sum of electronic and zero-point Energies -1328.811179 Eh
Sum of electronic and thermal Energies -1328.788252 Eh
Sum of electronic and thermal Enthalpies -1328.787308 Eh
Sum of electronic and thermal Free Energies -1328.864000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0860 -7.2299 0.6294 8.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5772 -143.4744 -136.0801 -14.2163 4.8922 3.3906

JOB |

Energies

Energy Value Units
SCF Done: -1329.21646716 Eh

Energy Value Units
HF -1329.2164672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0860 -7.2299 0.6294 8.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5772 -143.4744 -136.0801 -14.2163 4.8922 3.3906

JOB |

Energies

Energy Value Units
SCF Done: -1329.21646716 Eh

Energy Value Units
HF -1329.2164672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0860 -7.2299 0.6294 8.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5772 -143.4744 -136.0801 -14.2163 4.8922 3.3906

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1329.27616744 Eh

Energy Value Units
HF -1329.2761674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9846 -7.0565 0.5755 8.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5609 -143.2790 -135.9418 -13.9294 4.8277 3.3254

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