GENERAL INFO

Title: clomeprop_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378137
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: -1744.67382072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2835 -0.3854 -6.8703 8.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7368 -141.8907 -128.7849 2.0831 13.3476 -7.0209

JOB |

Energies

Energy Value Units
SCF Done: -1744.67382072 Eh
Zero-point correction 0.276403 Eh
Thermal correction to Energy 0.296431 Eh
Thermal correction to Enthalpy 0.297375 Eh
Thermal correction to Gibbs Free Energy 0.223920 Eh
Sum of electronic and zero-point Energies -1744.397418 Eh
Sum of electronic and thermal Energies -1744.377390 Eh
Sum of electronic and thermal Enthalpies -1744.376445 Eh
Sum of electronic and thermal Free Energies -1744.449901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2835 -0.3854 -6.8703 8.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7368 -141.8907 -128.7849 2.0831 13.3476 -7.0209

JOB |

Energies

Energy Value Units
SCF Done: -1744.67382072 Eh

Energy Value Units
HF -1744.6738207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2835 -0.3854 -6.8703 8.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7368 -141.8907 -128.7849 2.0831 13.3476 -7.0209

JOB |

Energies

Energy Value Units
SCF Done: -1744.67382072 Eh

Energy Value Units
HF -1744.6738207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2835 -0.3854 -6.8703 8.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7368 -141.8907 -128.7849 2.0831 13.3476 -7.0209

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1744.74101979 Eh

Energy Value Units
HF -1744.7410198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2213 -0.2494 -6.8122 8.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1535 -141.5520 -128.5620 2.2302 13.1182 -7.0456

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