GENERAL INFO

Title: 000095345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 2 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: -1302.37854249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3314 0.2853 1.0469 1.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0651 -69.5626 -64.9160 3.3143 8.7212 -3.4443

JOB |

Energies

Energy Value Units
SCF Done: -1302.37852397 Eh
Zero-point correction 0.124696 Eh
Thermal correction to Energy 0.135117 Eh
Thermal correction to Enthalpy 0.136061 Eh
Thermal correction to Gibbs Free Energy 0.087077 Eh
Sum of electronic and zero-point Energies -1302.253828 Eh
Sum of electronic and thermal Energies -1302.243407 Eh
Sum of electronic and thermal Enthalpies -1302.242463 Eh
Sum of electronic and thermal Free Energies -1302.291447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4589 0.1858 1.0210 1.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3217 -65.8250 -66.3856 -0.1541 -8.8094 4.5860

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