GENERAL INFO

Title: dmpa_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378830
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: -2255.01767796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6911 -3.1305 1.4513 5.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5685 -139.5040 -124.9845 10.7164 -3.8665 -0.1618

JOB |

Energies

Energy Value Units
SCF Done: -2255.01767796 Eh
Zero-point correction 0.232132 Eh
Thermal correction to Energy 0.251632 Eh
Thermal correction to Enthalpy 0.252576 Eh
Thermal correction to Gibbs Free Energy 0.182283 Eh
Sum of electronic and zero-point Energies -2254.785546 Eh
Sum of electronic and thermal Energies -2254.766046 Eh
Sum of electronic and thermal Enthalpies -2254.765102 Eh
Sum of electronic and thermal Free Energies -2254.835395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6911 -3.1305 1.4513 5.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5685 -139.5040 -124.9845 10.7164 -3.8665 -0.1618

JOB |

Energies

Energy Value Units
SCF Done: -2255.01767796 Eh

Energy Value Units
HF -2255.017678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6911 -3.1305 1.4513 5.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5685 -139.5040 -124.9845 10.7164 -3.8665 -0.1618

JOB |

Energies

Energy Value Units
SCF Done: -2255.01767796 Eh

Energy Value Units
HF -2255.017678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6911 -3.1305 1.4513 5.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5685 -139.5040 -124.9845 10.7164 -3.8665 -0.1618

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2255.10432411 Eh

Energy Value Units
HF -2255.1043241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6298 -3.2172 1.3682 5.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9768 -139.3336 -124.2765 10.7689 -3.7476 -0.0038

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