GENERAL INFO

Title: propanil_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403061
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H9Cl2NO
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: -1398.98741879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9805 4.5806 -0.4376 6.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4548 -92.7382 -92.6944 19.3626 -1.0957 0.9918

JOB |

Energies

Energy Value Units
SCF Done: -1398.98741879 Eh
Zero-point correction 0.163980 Eh
Thermal correction to Energy 0.176751 Eh
Thermal correction to Enthalpy 0.177696 Eh
Thermal correction to Gibbs Free Energy 0.122250 Eh
Sum of electronic and zero-point Energies -1398.823439 Eh
Sum of electronic and thermal Energies -1398.810667 Eh
Sum of electronic and thermal Enthalpies -1398.809723 Eh
Sum of electronic and thermal Free Energies -1398.865169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9805 4.5806 -0.4376 6.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4548 -92.7382 -92.6944 19.3626 -1.0957 0.9918

JOB |

Energies

Energy Value Units
SCF Done: -1398.98741879 Eh

Energy Value Units
HF -1398.9874188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9805 4.5806 -0.4376 6.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4548 -92.7382 -92.6944 19.3626 -1.0957 0.9918

JOB |

Energies

Energy Value Units
SCF Done: -1398.98741879 Eh

Energy Value Units
HF -1398.9874188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9805 4.5806 -0.4376 6.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4548 -92.7382 -92.6944 19.3626 -1.0957 0.9918

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1399.03035783 Eh

Energy Value Units
HF -1399.0303578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9930 4.5467 -0.4337 6.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3973 -92.6343 -92.2043 19.1981 -1.0949 0.9713

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