GENERAL INFO

Title: metazachlor_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369413
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1243.09531262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8837 9.3065 0.5249 9.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2687 -134.6376 -109.6001 -7.8825 -3.9626 4.6039

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Energies

Energy Value Units
SCF Done: -1243.09531262 Eh
Zero-point correction 0.281487 Eh
Thermal correction to Energy 0.299268 Eh
Thermal correction to Enthalpy 0.300213 Eh
Thermal correction to Gibbs Free Energy 0.234839 Eh
Sum of electronic and zero-point Energies -1242.813825 Eh
Sum of electronic and thermal Energies -1242.796044 Eh
Sum of electronic and thermal Enthalpies -1242.795100 Eh
Sum of electronic and thermal Free Energies -1242.860473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8837 9.3065 0.5249 9.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2687 -134.6376 -109.6001 -7.8825 -3.9626 4.6039

JOB |

Energies

Energy Value Units
SCF Done: -1243.09531262 Eh

Energy Value Units
HF -1243.0953126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8837 9.3065 0.5249 9.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2687 -134.6376 -109.6001 -7.8825 -3.9626 4.6039

JOB |

Energies

Energy Value Units
SCF Done: -1243.09531262 Eh

Energy Value Units
HF -1243.0953126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8837 9.3065 0.5249 9.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2687 -134.6376 -109.6001 -7.8825 -3.9626 4.6039

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1243.15269511 Eh

Energy Value Units
HF -1243.1526951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8607 9.1367 0.5443 9.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0685 -134.2472 -109.5563 -7.7700 -3.8270 4.5560

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