GENERAL INFO

Title: clomazone_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369813
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: -1131.30530530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3896 0.3646 -2.2067 2.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8978 -101.9153 -102.3609 8.9387 4.6616 -4.2255

JOB |

Energies

Energy Value Units
SCF Done: -1131.30530530 Eh
Zero-point correction 0.241080 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 -1131.064225 Eh
Sum of electronic and thermal Energies -1131.049278 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
-0.3896 0.3646 -2.2067 2.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8978 -101.9153 -102.3609 8.9387 4.6616 -4.2255

JOB |

Energies

Energy Value Units
SCF Done: -1131.30530530 Eh

Energy Value Units
HF -1131.3053053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3896 0.3646 -2.2067 2.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8978 -101.9153 -102.3609 8.9387 4.6616 -4.2255

JOB |

Energies

Energy Value Units
SCF Done: -1131.30530530 Eh

Energy Value Units
HF -1131.3053053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3896 0.3646 -2.2067 2.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8978 -101.9153 -102.3609 8.9387 4.6616 -4.2255

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1131.35614575 Eh

Energy Value Units
HF -1131.3561457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3468 0.2978 -2.1654 2.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9128 -101.7341 -102.1307 8.7693 4.6617 -4.1191

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