GENERAL INFO

Title: clomazone_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369812
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: -1131.30530529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3893 0.3655 -2.2072 2.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8986 -101.9120 -102.3647 -8.9373 -4.6644 -4.2253

JOB |

Energies

Energy Value Units
SCF Done: -1131.30530529 Eh
Zero-point correction 0.241079 Eh
Thermal correction to Energy 0.256027 Eh
Thermal correction to Enthalpy 0.256971 Eh
Thermal correction to Gibbs Free Energy 0.197875 Eh
Sum of electronic and zero-point Energies -1131.064226 Eh
Sum of electronic and thermal Energies -1131.049279 Eh
Sum of electronic and thermal Enthalpies -1131.048334 Eh
Sum of electronic and thermal Free Energies -1131.107430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3893 0.3655 -2.2072 2.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8986 -101.9120 -102.3647 -8.9373 -4.6644 -4.2253

JOB |

Energies

Energy Value Units
SCF Done: -1131.30530529 Eh

Energy Value Units
HF -1131.3053053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3893 0.3655 -2.2072 2.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8986 -101.9120 -102.3647 -8.9373 -4.6644 -4.2253

JOB |

Energies

Energy Value Units
SCF Done: -1131.30530529 Eh

Energy Value Units
HF -1131.3053053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3893 0.3655 -2.2072 2.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8986 -101.9120 -102.3647 -8.9373 -4.6644 -4.2253

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1131.35614551 Eh

Energy Value Units
HF -1131.3561455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3465 0.2986 -2.1659 2.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9137 -101.7308 -102.1344 -8.7680 -4.6644 -4.1189

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