GENERAL INFO

Title: propanil_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403059
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: -1398.98783367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4956 -7.2731 0.0007 9.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4568 -91.6746 -92.6496 11.6087 -0.0067 0.0098

JOB |

Energies

Energy Value Units
SCF Done: -1398.98783367 Eh
Zero-point correction 0.164087 Eh
Thermal correction to Energy 0.175904 Eh
Thermal correction to Enthalpy 0.176848 Eh
Thermal correction to Gibbs Free Energy 0.124699 Eh
Sum of electronic and zero-point Energies -1398.823746 Eh
Sum of electronic and thermal Energies -1398.811930 Eh
Sum of electronic and thermal Enthalpies -1398.810986 Eh
Sum of electronic and thermal Free Energies -1398.863134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4956 -7.2731 0.0007 9.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4568 -91.6745 -92.6496 11.6087 -0.0067 0.0098

JOB |

Energies

Energy Value Units
SCF Done: -1398.98783367 Eh

Energy Value Units
HF -1398.9878337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4956 -7.2731 0.0007 9.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4568 -91.6746 -92.6496 11.6087 -0.0067 0.0098

JOB |

Energies

Energy Value Units
SCF Done: -1398.98783367 Eh

Energy Value Units
HF -1398.9878337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4956 -7.2731 0.0007 9.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4568 -91.6746 -92.6496 11.6087 -0.0067 0.0098

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1399.03074238 Eh

Energy Value Units
HF -1399.0307424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4959 -7.2172 0.0007 9.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4569 -91.5844 -92.1636 11.5651 -0.0068 0.0097

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