GENERAL INFO

Title: acetochlor_CONF204_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369685
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H20ClNO2
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: -1211.23403802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2476 8.1687 2.1848 8.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6050 -136.1420 -106.2690 8.9734 -0.2487 -2.5154

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Energies

Energy Value Units
SCF Done: -1211.23403802 Eh
Zero-point correction 0.318988 Eh
Thermal correction to Energy 0.338371 Eh
Thermal correction to Enthalpy 0.339316 Eh
Thermal correction to Gibbs Free Energy 0.270222 Eh
Sum of electronic and zero-point Energies -1210.915050 Eh
Sum of electronic and thermal Energies -1210.895667 Eh
Sum of electronic and thermal Enthalpies -1210.894722 Eh
Sum of electronic and thermal Free Energies -1210.963816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2476 8.1687 2.1848 8.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6050 -136.1420 -106.2690 8.9734 -0.2487 -2.5154

JOB |

Energies

Energy Value Units
SCF Done: -1211.23403802 Eh

Energy Value Units
HF -1211.234038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2476 8.1687 2.1848 8.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6050 -136.1420 -106.2690 8.9734 -0.2487 -2.5154

JOB |

Energies

Energy Value Units
SCF Done: -1211.23403802 Eh

Energy Value Units
HF -1211.234038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2476 8.1687 2.1848 8.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6050 -136.1420 -106.2690 8.9734 -0.2487 -2.5154

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1211.28757135 Eh

Energy Value Units
HF -1211.2875714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2547 8.0348 2.0911 8.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6655 -135.8148 -106.3183 8.8274 -0.0975 -2.3967

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