GENERAL INFO

Title: 000221275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl2O3
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: -1453.41399242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5564 -2.8037 2.3642 4.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7831 -85.2124 -88.2831 -2.6767 4.0380 -4.6869

JOB |

Energies

Energy Value Units
SCF Done: -1453.41399555 Eh
Zero-point correction 0.124376 Eh
Thermal correction to Energy 0.136771 Eh
Thermal correction to Enthalpy 0.137715 Eh
Thermal correction to Gibbs Free Energy 0.083605 Eh
Sum of electronic and zero-point Energies -1453.289619 Eh
Sum of electronic and thermal Energies -1453.277225 Eh
Sum of electronic and thermal Enthalpies -1453.276281 Eh
Sum of electronic and thermal Free Energies -1453.330390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0956 -3.2144 0.2690 4.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1440 -83.1189 -91.5389 -8.0226 1.6972 0.1961

Report data Creative Commons License
This HTML file Creative Commons License