GENERAL INFO

Title: clopyralid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244947
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H3Cl2NO2
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: -1356.23131947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5723 -2.0370 -0.9879 2.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3613 -65.2252 -78.7814 -6.5975 4.0249 -1.3993

JOB |

Energies

Energy Value Units
SCF Done: -1356.23131947 Eh
Zero-point correction 0.083565 Eh
Thermal correction to Energy 0.093128 Eh
Thermal correction to Enthalpy 0.094073 Eh
Thermal correction to Gibbs Free Energy 0.046696 Eh
Sum of electronic and zero-point Energies -1356.147755 Eh
Sum of electronic and thermal Energies -1356.138191 Eh
Sum of electronic and thermal Enthalpies -1356.137247 Eh
Sum of electronic and thermal Free Energies -1356.184623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5723 -2.0370 -0.9879 2.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3613 -65.2252 -78.7814 -6.5975 4.0249 -1.3993

JOB |

Energies

Energy Value Units
SCF Done: -1356.23131947 Eh

Energy Value Units
HF -1356.2313195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5723 -2.0370 -0.9879 2.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3613 -65.2252 -78.7814 -6.5975 4.0249 -1.3993

JOB |

Energies

Energy Value Units
SCF Done: -1356.23131947 Eh

Energy Value Units
HF -1356.2313195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5723 -2.0370 -0.9879 2.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3613 -65.2252 -78.7814 -6.5975 4.0249 -1.3993

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1356.27338281 Eh

Energy Value Units
HF -1356.2733828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6238 -1.9194 -0.9888 2.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0033 -65.2074 -78.3038 -6.2367 3.8950 -1.5319

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