GENERAL INFO

Title: 000277673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl2O3
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: -1491.47529246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5595 1.7912 0.2096 1.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0262 -93.0053 -94.4867 15.5308 -1.6283 -0.0755

JOB |

Energies

Energy Value Units
SCF Done: -1491.47525413 Eh
Zero-point correction 0.130103 Eh
Thermal correction to Energy 0.143287 Eh
Thermal correction to Enthalpy 0.144232 Eh
Thermal correction to Gibbs Free Energy 0.087613 Eh
Sum of electronic and zero-point Energies -1491.345151 Eh
Sum of electronic and thermal Energies -1491.331967 Eh
Sum of electronic and thermal Enthalpies -1491.331022 Eh
Sum of electronic and thermal Free Energies -1491.387641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5522 1.4391 -1.0910 1.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7220 -90.9084 -96.0120 -14.2182 7.1196 1.2818

Report data Creative Commons License
This HTML file Creative Commons License