GENERAL INFO

Title: chlorotoluron_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403195
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: -1034.06943496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0062 4.3337 -2.3897 5.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7146 -88.1885 -94.9401 22.5698 -3.1562 2.2021

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Energies

Energy Value Units
SCF Done: -1034.06943496 Eh
Zero-point correction 0.217711 Eh
Thermal correction to Energy 0.232400 Eh
Thermal correction to Enthalpy 0.233344 Eh
Thermal correction to Gibbs Free Energy 0.174434 Eh
Sum of electronic and zero-point Energies -1033.851724 Eh
Sum of electronic and thermal Energies -1033.837035 Eh
Sum of electronic and thermal Enthalpies -1033.836091 Eh
Sum of electronic and thermal Free Energies -1033.895001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0062 4.3337 -2.3897 5.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7146 -88.1885 -94.9401 22.5698 -3.1562 2.2021

JOB |

Energies

Energy Value Units
SCF Done: -1034.06943496 Eh

Energy Value Units
HF -1034.069435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0062 4.3337 -2.3897 5.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7146 -88.1885 -94.9401 22.5698 -3.1562 2.2021

JOB |

Energies

Energy Value Units
SCF Done: -1034.06943496 Eh

Energy Value Units
HF -1034.069435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0062 4.3337 -2.3897 5.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7146 -88.1885 -94.9401 22.5698 -3.1562 2.2021

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1034.11356733 Eh

Energy Value Units
HF -1034.1135673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0215 4.2665 -2.3911 5.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0772 -88.2415 -94.4972 22.3408 -3.2204 2.1699

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