GENERAL INFO

Title: pretilachlor_CONF1797_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369321
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

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Energies

Energy Value Units
SCF Done: -1329.21407594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0409 -9.4402 -0.9251 9.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5414 -160.9070 -130.1571 -3.1758 -3.8142 -2.8214

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Energies

Energy Value Units
SCF Done: -1329.21407594 Eh
Zero-point correction 0.404676 Eh
Thermal correction to Energy 0.427923 Eh
Thermal correction to Enthalpy 0.428867 Eh
Thermal correction to Gibbs Free Energy 0.350497 Eh
Sum of electronic and zero-point Energies -1328.809399 Eh
Sum of electronic and thermal Energies -1328.786153 Eh
Sum of electronic and thermal Enthalpies -1328.785209 Eh
Sum of electronic and thermal Free Energies -1328.863579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0409 -9.4402 -0.9251 9.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5414 -160.9071 -130.1571 -3.1758 -3.8142 -2.8214

JOB |

Energies

Energy Value Units
SCF Done: -1329.21407594 Eh

Energy Value Units
HF -1329.2140759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0409 -9.4402 -0.9251 9.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5414 -160.9070 -130.1571 -3.1758 -3.8142 -2.8213

JOB |

Energies

Energy Value Units
SCF Done: -1329.21407594 Eh

Energy Value Units
HF -1329.2140759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0409 -9.4402 -0.9251 9.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5414 -160.9070 -130.1571 -3.1758 -3.8142 -2.8213

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1329.27399769 Eh

Energy Value Units
HF -1329.2739977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0063 -9.2244 -0.8853 9.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7917 -160.5160 -130.1192 -2.9970 -3.7964 -2.7477

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