GENERAL INFO

Title: clomazone_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278672
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: -1131.30468498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2590 2.8089 -1.9016 3.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8061 -99.5501 -110.9545 -0.2333 6.9574 4.0594

JOB |

Energies

Energy Value Units
SCF Done: -1131.30468498 Eh
Zero-point correction 0.240660 Eh
Thermal correction to Energy 0.255730 Eh
Thermal correction to Enthalpy 0.256674 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 -1131.048955 Eh
Sum of electronic and thermal Enthalpies -1131.048011 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
-1.2590 2.8089 -1.9016 3.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8061 -99.5501 -110.9545 -0.2333 6.9574 4.0594

JOB |

Energies

Energy Value Units
SCF Done: -1131.30468498 Eh

Energy Value Units
HF -1131.304685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2590 2.8089 -1.9016 3.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8061 -99.5501 -110.9545 -0.2333 6.9574 4.0594

JOB |

Energies

Energy Value Units
SCF Done: -1131.30468498 Eh

Energy Value Units
HF -1131.304685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2590 2.8089 -1.9016 3.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8061 -99.5501 -110.9545 -0.2333 6.9574 4.0594

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1131.35542498 Eh

Energy Value Units
HF -1131.355425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1924 2.7707 -1.9212 3.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1454 -99.5665 -110.3519 -0.2495 6.8805 3.9504

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