GENERAL INFO

Title: metazachlor_CONF41_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369410
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClN3O
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: -1243.09037257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7258 10.2887 0.5924 10.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1672 -136.3516 -109.2614 -7.9766 -4.3629 5.3227

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Energies

Energy Value Units
SCF Done: -1243.09037257 Eh
Zero-point correction 0.281466 Eh
Thermal correction to Energy 0.299343 Eh
Thermal correction to Enthalpy 0.300287 Eh
Thermal correction to Gibbs Free Energy 0.234133 Eh
Sum of electronic and zero-point Energies -1242.808906 Eh
Sum of electronic and thermal Energies -1242.791030 Eh
Sum of electronic and thermal Enthalpies -1242.790086 Eh
Sum of electronic and thermal Free Energies -1242.856239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7258 10.2887 0.5924 10.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1672 -136.3516 -109.2614 -7.9766 -4.3629 5.3227

JOB |

Energies

Energy Value Units
SCF Done: -1243.09037257 Eh

Energy Value Units
HF -1243.0903726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7258 10.2887 0.5924 10.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1672 -136.3516 -109.2614 -7.9766 -4.3629 5.3227

JOB |

Energies

Energy Value Units
SCF Done: -1243.09037257 Eh

Energy Value Units
HF -1243.0903726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7258 10.2887 0.5924 10.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1672 -136.3516 -109.2614 -7.9766 -4.3629 5.3227

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1243.14752787 Eh

Energy Value Units
HF -1243.1475279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7039 10.1302 0.6130 10.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9384 -136.0048 -109.2147 -7.8712 -4.2167 5.2597

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