GENERAL INFO

Title: clomazone_CONF29_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278674
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

JOB |

Energies

Energy Value Units
SCF Done: -1131.30468494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2596 2.8069 -1.9022 3.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8028 -99.5449 -110.9600 0.2277 -6.9571 4.0556

JOB |

Energies

Energy Value Units
SCF Done: -1131.30468494 Eh
Zero-point correction 0.240660 Eh
Thermal correction to Energy 0.255729 Eh
Thermal correction to Enthalpy 0.256673 Eh
Thermal correction to Gibbs Free Energy 0.197141 Eh
Sum of electronic and zero-point Energies -1131.064025 Eh
Sum of electronic and thermal Energies -1131.048956 Eh
Sum of electronic and thermal Enthalpies -1131.048012 Eh
Sum of electronic and thermal Free Energies -1131.107544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2596 2.8069 -1.9022 3.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8029 -99.5449 -110.9600 0.2277 -6.9571 4.0556

JOB |

Energies

Energy Value Units
SCF Done: -1131.30468494 Eh

Energy Value Units
HF -1131.3046849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2596 2.8069 -1.9022 3.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8028 -99.5449 -110.9600 0.2277 -6.9571 4.0556

JOB |

Energies

Energy Value Units
SCF Done: -1131.30468494 Eh

Energy Value Units
HF -1131.3046849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2596 2.8069 -1.9022 3.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8028 -99.5449 -110.9600 0.2277 -6.9571 4.0556

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1131.35542465 Eh

Energy Value Units
HF -1131.3554247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1929 2.7688 -1.9218 3.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1422 -99.5614 -110.3573 0.2439 -6.8802 3.9468

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