GENERAL INFO

Title: clomazone_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369801
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H14ClNO2
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: -1131.31815648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1871 2.7676 4.0389 5.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7731 -94.7908 -115.4293 3.4485 -11.2376 -3.1525

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Energies

Energy Value Units
SCF Done: -1131.31815648 Eh
Zero-point correction 0.240799 Eh
Thermal correction to Energy 0.255780 Eh
Thermal correction to Enthalpy 0.256724 Eh
Thermal correction to Gibbs Free Energy 0.197799 Eh
Sum of electronic and zero-point Energies -1131.077357 Eh
Sum of electronic and thermal Energies -1131.062376 Eh
Sum of electronic and thermal Enthalpies -1131.061432 Eh
Sum of electronic and thermal Free Energies -1131.120358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1871 2.7676 4.0389 5.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7731 -94.7908 -115.4293 3.4485 -11.2376 -3.1525

JOB |

Energies

Energy Value Units
SCF Done: -1131.31815648 Eh

Energy Value Units
HF -1131.3181565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1871 2.7676 4.0389 5.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7731 -94.7908 -115.4293 3.4485 -11.2376 -3.1525

JOB |

Energies

Energy Value Units
SCF Done: -1131.31815648 Eh

Energy Value Units
HF -1131.3181565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1871 2.7676 4.0389 5.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7731 -94.7908 -115.4293 3.4485 -11.2376 -3.1525

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1131.36774569 Eh

Energy Value Units
HF -1131.3677457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1139 2.7533 4.1017 5.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1716 -94.7899 -114.8338 3.4389 -11.1931 -3.1411

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