GENERAL INFO

Title: chlorotoluron_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403196
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

JOB |

Energies

Energy Value Units
SCF Done: -1034.07410515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6760 7.5105 -0.0049 8.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6148 -89.4052 -94.3639 -4.1013 0.0185 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -1034.07410515 Eh
Zero-point correction 0.217314 Eh
Thermal correction to Energy 0.230538 Eh
Thermal correction to Enthalpy 0.231482 Eh
Thermal correction to Gibbs Free Energy 0.176570 Eh
Sum of electronic and zero-point Energies -1033.856791 Eh
Sum of electronic and thermal Energies -1033.843567 Eh
Sum of electronic and thermal Enthalpies -1033.842623 Eh
Sum of electronic and thermal Free Energies -1033.897535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6760 7.5105 -0.0049 8.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6148 -89.4052 -94.3639 -4.1013 0.0185 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -1034.07410515 Eh

Energy Value Units
HF -1034.0741052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6760 7.5105 -0.0049 8.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6148 -89.4052 -94.3639 -4.1013 0.0185 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -1034.07410515 Eh

Energy Value Units
HF -1034.0741052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6760 7.5105 -0.0049 8.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6148 -89.4052 -94.3639 -4.1013 0.0185 0.0082

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1034.11857861 Eh

Energy Value Units
HF -1034.1185786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6620 7.4070 -0.0050 8.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1060 -89.4749 -93.8731 -3.9680 0.0191 0.0082

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