GENERAL INFO

Title: dmpa_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378828
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: -2255.01797848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4494 3.7782 -0.9833 3.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4643 -134.6169 -122.9407 9.8241 5.4756 -2.6175

JOB |

Energies

Energy Value Units
SCF Done: -2255.01797848 Eh
Zero-point correction 0.231890 Eh
Thermal correction to Energy 0.251568 Eh
Thermal correction to Enthalpy 0.252512 Eh
Thermal correction to Gibbs Free Energy 0.181368 Eh
Sum of electronic and zero-point Energies -2254.786089 Eh
Sum of electronic and thermal Energies -2254.766411 Eh
Sum of electronic and thermal Enthalpies -2254.765466 Eh
Sum of electronic and thermal Free Energies -2254.836611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4494 3.7782 -0.9833 3.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4643 -134.6169 -122.9407 9.8241 5.4756 -2.6175

JOB |

Energies

Energy Value Units
SCF Done: -2255.01797848 Eh

Energy Value Units
HF -2255.0179785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4494 3.7782 -0.9833 3.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4643 -134.6169 -122.9407 9.8241 5.4756 -2.6175

JOB |

Energies

Energy Value Units
SCF Done: -2255.01797848 Eh

Energy Value Units
HF -2255.0179785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4494 3.7782 -0.9833 3.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4643 -134.6169 -122.9407 9.8241 5.4756 -2.6175

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2255.10454941 Eh

Energy Value Units
HF -2255.1045494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2947 3.8230 -0.8406 3.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8800 -134.2923 -122.4136 10.1041 5.3692 -2.8204

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