GENERAL INFO

Title: dimethachlor_CONF101_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369581
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H18ClNO2
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: -1171.90756724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1555 3.3841 -0.4190 6.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1511 -108.6806 -100.8278 -16.3553 -4.2350 2.9515

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Energies

Energy Value Units
SCF Done: -1171.90756724 Eh
Zero-point correction 0.290312 Eh
Thermal correction to Energy 0.308583 Eh
Thermal correction to Enthalpy 0.309527 Eh
Thermal correction to Gibbs Free Energy 0.240678 Eh
Sum of electronic and zero-point Energies -1171.617255 Eh
Sum of electronic and thermal Energies -1171.598984 Eh
Sum of electronic and thermal Enthalpies -1171.598040 Eh
Sum of electronic and thermal Free Energies -1171.666889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1555 3.3841 -0.4190 6.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1511 -108.6806 -100.8278 -16.3553 -4.2350 2.9515

JOB |

Energies

Energy Value Units
SCF Done: -1171.90756724 Eh

Energy Value Units
HF -1171.9075672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1555 3.3841 -0.4190 6.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1511 -108.6806 -100.8278 -16.3553 -4.2350 2.9515

JOB |

Energies

Energy Value Units
SCF Done: -1171.90756724 Eh

Energy Value Units
HF -1171.9075672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1555 3.3841 -0.4190 6.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1511 -108.6806 -100.8278 -16.3553 -4.2350 2.9515

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1171.95909743 Eh

Energy Value Units
HF -1171.9590974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1055 3.3951 -0.3651 6.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7665 -108.9302 -100.8710 -15.8837 -4.0524 2.8980

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