GENERAL INFO

Title: clomeprop_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378140
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: -1744.67623594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6807 -0.0791 2.3575 2.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7009 -131.4348 -139.5355 6.2115 -5.5028 -4.9412

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Energies

Energy Value Units
SCF Done: -1744.67623594 Eh
Zero-point correction 0.276785 Eh
Thermal correction to Energy 0.296612 Eh
Thermal correction to Enthalpy 0.297556 Eh
Thermal correction to Gibbs Free Energy 0.225481 Eh
Sum of electronic and zero-point Energies -1744.399451 Eh
Sum of electronic and thermal Energies -1744.379624 Eh
Sum of electronic and thermal Enthalpies -1744.378680 Eh
Sum of electronic and thermal Free Energies -1744.450755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6807 -0.0791 2.3575 2.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7008 -131.4348 -139.5355 6.2115 -5.5028 -4.9412

JOB |

Energies

Energy Value Units
SCF Done: -1744.67623594 Eh

Energy Value Units
HF -1744.6762359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6807 -0.0791 2.3575 2.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7009 -131.4348 -139.5355 6.2115 -5.5028 -4.9412

JOB |

Energies

Energy Value Units
SCF Done: -1744.67623594 Eh

Energy Value Units
HF -1744.6762359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6807 -0.0791 2.3575 2.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7009 -131.4348 -139.5355 6.2115 -5.5028 -4.9412

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1744.74335075 Eh

Energy Value Units
HF -1744.7433508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6679 0.0489 2.4060 2.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6884 -131.1498 -139.4210 6.4136 -5.5242 -4.7605

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