GENERAL INFO

Title: 000240608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl4O3
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: -2411.42326029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4733 -1.5717 0.2976 1.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8648 -101.0768 -121.4511 4.2055 0.2218 -8.7804

JOB |

Energies

Energy Value Units
SCF Done: -2411.42325796 Eh
Zero-point correction 0.133016 Eh
Thermal correction to Energy 0.149200 Eh
Thermal correction to Enthalpy 0.150144 Eh
Thermal correction to Gibbs Free Energy 0.086841 Eh
Sum of electronic and zero-point Energies -2411.290242 Eh
Sum of electronic and thermal Energies -2411.274058 Eh
Sum of electronic and thermal Enthalpies -2411.273114 Eh
Sum of electronic and thermal Free Energies -2411.336417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4594 -1.5754 -0.2999 1.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2348 -100.9086 -121.4390 -5.1156 0.0453 8.7551

Report data Creative Commons License
This HTML file Creative Commons License