GENERAL INFO

Title: iprodione_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270722
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H13Cl2N3O3
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: -1813.95107500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0038 1.6732 0.7666 2.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2236 -145.3855 -137.2975 6.0761 2.1287 -3.9765

JOB |

Energies

Energy Value Units
SCF Done: -1813.95107500 Eh
Zero-point correction 0.252821 Eh
Thermal correction to Energy 0.272852 Eh
Thermal correction to Enthalpy 0.273796 Eh
Thermal correction to Gibbs Free Energy 0.201463 Eh
Sum of electronic and zero-point Energies -1813.698254 Eh
Sum of electronic and thermal Energies -1813.678223 Eh
Sum of electronic and thermal Enthalpies -1813.677279 Eh
Sum of electronic and thermal Free Energies -1813.749612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0038 1.6732 0.7666 2.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2236 -145.3855 -137.2975 6.0761 2.1287 -3.9765

JOB |

Energies

Energy Value Units
SCF Done: -1813.95107500 Eh

Energy Value Units
HF -1813.951075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0038 1.6732 0.7666 2.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2236 -145.3855 -137.2975 6.0761 2.1287 -3.9765

JOB |

Energies

Energy Value Units
SCF Done: -1813.95107500 Eh

Energy Value Units
HF -1813.951075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0038 1.6732 0.7666 2.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2236 -145.3855 -137.2975 6.0761 2.1287 -3.9765

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1814.02395083 Eh

Energy Value Units
HF -1814.0239508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9890 1.6825 0.7830 2.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7878 -145.0068 -136.7069 6.0336 2.2291 -3.8840

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