GENERAL INFO

Title: pretilachlor_CONF1639_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369322
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: -1329.21346916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6854 3.2710 4.2507 9.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4810 -126.4687 -139.9006 3.1168 8.7179 -2.5033

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Energies

Energy Value Units
SCF Done: -1329.21346916 Eh
Zero-point correction 0.404850 Eh
Thermal correction to Energy 0.427904 Eh
Thermal correction to Enthalpy 0.428848 Eh
Thermal correction to Gibbs Free Energy 0.352353 Eh
Sum of electronic and zero-point Energies -1328.808619 Eh
Sum of electronic and thermal Energies -1328.785565 Eh
Sum of electronic and thermal Enthalpies -1328.784621 Eh
Sum of electronic and thermal Free Energies -1328.861116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6854 3.2710 4.2507 9.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4811 -126.4687 -139.9006 3.1168 8.7179 -2.5033

JOB |

Energies

Energy Value Units
SCF Done: -1329.21346916 Eh

Energy Value Units
HF -1329.2134692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6854 3.2710 4.2507 9.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4810 -126.4687 -139.9006 3.1168 8.7179 -2.5033

JOB |

Energies

Energy Value Units
SCF Done: -1329.21346916 Eh

Energy Value Units
HF -1329.2134692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6854 3.2710 4.2507 9.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4810 -126.4687 -139.9006 3.1168 8.7179 -2.5033

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1329.27330023 Eh

Energy Value Units
HF -1329.2733002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5812 3.1448 4.1270 9.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0541 -126.4578 -139.7030 3.2968 8.7938 -2.2751

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