GENERAL INFO

Title: dmpa_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378829
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: -2255.01797855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4500 3.7812 -0.9853 3.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4720 -134.6235 -122.9337 9.8380 5.4607 -2.6064

JOB |

Energies

Energy Value Units
SCF Done: -2255.01797855 Eh
Zero-point correction 0.231889 Eh
Thermal correction to Energy 0.251568 Eh
Thermal correction to Enthalpy 0.252513 Eh
Thermal correction to Gibbs Free Energy 0.181371 Eh
Sum of electronic and zero-point Energies -2254.786089 Eh
Sum of electronic and thermal Energies -2254.766410 Eh
Sum of electronic and thermal Enthalpies -2254.765466 Eh
Sum of electronic and thermal Free Energies -2254.836608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4500 3.7812 -0.9853 3.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4720 -134.6235 -122.9337 9.8380 5.4607 -2.6064

JOB |

Energies

Energy Value Units
SCF Done: -2255.01797855 Eh

Energy Value Units
HF -2255.0179786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4500 3.7812 -0.9853 3.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4720 -134.6235 -122.9337 9.8380 5.4607 -2.6064

JOB |

Energies

Energy Value Units
SCF Done: -2255.01797855 Eh

Energy Value Units
HF -2255.0179786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4500 3.7812 -0.9853 3.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4720 -134.6235 -122.9337 9.8380 5.4607 -2.6064

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2255.10455019 Eh

Energy Value Units
HF -2255.1045502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2955 3.8259 -0.8426 3.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8877 -134.2989 -122.4068 10.1178 5.3545 -2.8097

Report data Creative Commons License
This HTML file Creative Commons License