GENERAL INFO

Title: chlorotoluron_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403194
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1034.06873633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8861 8.2235 0.0030 9.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6844 -89.2241 -94.3478 -4.6625 -0.0087 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1034.06873633 Eh
Zero-point correction 0.217268 Eh
Thermal correction to Energy 0.230510 Eh
Thermal correction to Enthalpy 0.231454 Eh
Thermal correction to Gibbs Free Energy 0.176620 Eh
Sum of electronic and zero-point Energies -1033.851468 Eh
Sum of electronic and thermal Energies -1033.838227 Eh
Sum of electronic and thermal Enthalpies -1033.837283 Eh
Sum of electronic and thermal Free Energies -1033.892116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8861 8.2235 0.0030 9.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6844 -89.2241 -94.3478 -4.6625 -0.0087 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1034.06873633 Eh

Energy Value Units
HF -1034.0687363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8861 8.2235 0.0030 9.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6845 -89.2241 -94.3478 -4.6625 -0.0087 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1034.06873633 Eh

Energy Value Units
HF -1034.0687363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8861 8.2235 0.0030 9.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6845 -89.2241 -94.3478 -4.6625 -0.0087 -0.0039

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1034.11300293 Eh

Energy Value Units
HF -1034.1130029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8739 8.1392 0.0028 9.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1383 -89.2849 -93.8657 -4.5404 -0.0078 -0.0038

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