GENERAL INFO

Title: chlorotoluron_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403197
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H13ClN2O
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

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Energies

Energy Value Units
SCF Done: -1034.07416457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2223 3.9924 -2.0575 5.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8342 -88.7989 -94.5864 21.3812 -3.1554 2.2024

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Energies

Energy Value Units
SCF Done: -1034.07416457 Eh
Zero-point correction 0.217259 Eh
Thermal correction to Energy 0.232205 Eh
Thermal correction to Enthalpy 0.233149 Eh
Thermal correction to Gibbs Free Energy 0.172779 Eh
Sum of electronic and zero-point Energies -1033.856905 Eh
Sum of electronic and thermal Energies -1033.841960 Eh
Sum of electronic and thermal Enthalpies -1033.841015 Eh
Sum of electronic and thermal Free Energies -1033.901386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2223 3.9924 -2.0575 5.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8342 -88.7989 -94.5864 21.3812 -3.1554 2.2024

JOB |

Energies

Energy Value Units
SCF Done: -1034.07416457 Eh

Energy Value Units
HF -1034.0741646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2223 3.9924 -2.0575 5.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8342 -88.7989 -94.5864 21.3812 -3.1554 2.2024

JOB |

Energies

Energy Value Units
SCF Done: -1034.07416457 Eh

Energy Value Units
HF -1034.0741646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2223 3.9924 -2.0575 5.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8342 -88.7989 -94.5864 21.3812 -3.1554 2.2024

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1034.11861444 Eh

Energy Value Units
HF -1034.1186144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2297 3.9148 -2.0307 5.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2179 -88.8724 -94.1245 21.1195 -3.1379 2.1579

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