GENERAL INFO

Title: clomeprop_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378139
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15Cl2NO2
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1744.67360722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6490 -1.0320 3.0825 4.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5974 -131.4586 -140.3869 14.1473 -7.7639 4.9655

JOB |

Energies

Energy Value Units
SCF Done: -1744.67360722 Eh
Zero-point correction 0.276506 Eh
Thermal correction to Energy 0.296326 Eh
Thermal correction to Enthalpy 0.297270 Eh
Thermal correction to Gibbs Free Energy 0.225275 Eh
Sum of electronic and zero-point Energies -1744.397101 Eh
Sum of electronic and thermal Energies -1744.377281 Eh
Sum of electronic and thermal Enthalpies -1744.376337 Eh
Sum of electronic and thermal Free Energies -1744.448332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6490 -1.0320 3.0825 4.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5974 -131.4586 -140.3869 14.1473 -7.7639 4.9655

JOB |

Energies

Energy Value Units
SCF Done: -1744.67360722 Eh

Energy Value Units
HF -1744.6736072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6490 -1.0320 3.0825 4.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5974 -131.4586 -140.3869 14.1473 -7.7639 4.9655

JOB |

Energies

Energy Value Units
SCF Done: -1744.67360722 Eh

Energy Value Units
HF -1744.6736072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6490 -1.0320 3.0825 4.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5974 -131.4586 -140.3869 14.1473 -7.7639 4.9655

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1744.74006915 Eh

Energy Value Units
HF -1744.7400692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5908 -1.0257 3.1418 4.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9313 -131.4461 -139.8716 13.9402 -7.7607 4.9385

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