GENERAL INFO

Title: 000077772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 4 O 3
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: -2218.72559379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 1.7807 3.5030 3.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4099 -94.5861 -88.0590 -0.0112 0.0053 -2.9444

JOB |

Energies

Energy Value Units
SCF Done: -2218.72563619 Eh
Zero-point correction 0.058771 Eh
Thermal correction to Energy 0.070277 Eh
Thermal correction to Enthalpy 0.071221 Eh
Thermal correction to Gibbs Free Energy 0.017220 Eh
Sum of electronic and zero-point Energies -2218.666865 Eh
Sum of electronic and thermal Energies -2218.655359 Eh
Sum of electronic and thermal Enthalpies -2218.654415 Eh
Sum of electronic and thermal Free Energies -2218.708416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 1.1530 -3.7565 3.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4104 -93.9231 -89.9344 0.0123 0.0039 4.8351

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