GENERAL INFO

Title: 000234857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2Cl2O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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

JOB |

Energies

Energy Value Units
SCF Done: -1336.82207105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5560 2.2558 0.1664 2.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1840 -71.8580 -70.0357 0.5885 0.4692 -0.0672

JOB |

Energies

Energy Value Units
SCF Done: -1336.82206811 Eh
Zero-point correction 0.062842 Eh
Thermal correction to Energy 0.071971 Eh
Thermal correction to Enthalpy 0.072916 Eh
Thermal correction to Gibbs Free Energy 0.027044 Eh
Sum of electronic and zero-point Energies -1336.759226 Eh
Sum of electronic and thermal Energies -1336.750097 Eh
Sum of electronic and thermal Enthalpies -1336.749153 Eh
Sum of electronic and thermal Free Energies -1336.795025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3728 -2.2994 0.0012 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4069 -70.7161 -70.0635 0.7397 -0.0093 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License