GENERAL INFO

Title: dmpa_CONF45_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378826
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H14Cl2NO2PS
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: -2255.01832820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4016 3.9538 -3.5157 6.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9538 -117.6556 -139.2481 -6.6569 3.4000 6.3395

JOB |

Energies

Energy Value Units
SCF Done: -2255.01832820 Eh
Zero-point correction 0.232228 Eh
Thermal correction to Energy 0.251586 Eh
Thermal correction to Enthalpy 0.252530 Eh
Thermal correction to Gibbs Free Energy 0.182858 Eh
Sum of electronic and zero-point Energies -2254.786100 Eh
Sum of electronic and thermal Energies -2254.766743 Eh
Sum of electronic and thermal Enthalpies -2254.765798 Eh
Sum of electronic and thermal Free Energies -2254.835471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4016 3.9538 -3.5157 6.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9538 -117.6556 -139.2481 -6.6569 3.4000 6.3395

JOB |

Energies

Energy Value Units
SCF Done: -2255.01832820 Eh

Energy Value Units
HF -2255.0183282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4016 3.9538 -3.5157 6.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9538 -117.6556 -139.2481 -6.6569 3.4000 6.3395

JOB |

Energies

Energy Value Units
SCF Done: -2255.01832820 Eh

Energy Value Units
HF -2255.0183282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4016 3.9538 -3.5157 6.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9538 -117.6556 -139.2481 -6.6569 3.4000 6.3395

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2255.10477834 Eh

Energy Value Units
HF -2255.1047783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5512 3.8961 -3.6580 6.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4980 -117.7008 -138.5528 -6.5105 3.5960 6.2642

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