GENERAL INFO

Title: 000039398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 2 O 4
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: -1373.91978821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 1.3793 1.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8980 -76.5360 -71.8494 4.3379 -0.0013 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1373.91986200 Eh
Zero-point correction 0.059347 Eh
Thermal correction to Energy 0.068817 Eh
Thermal correction to Enthalpy 0.069761 Eh
Thermal correction to Gibbs Free Energy 0.022883 Eh
Sum of electronic and zero-point Energies -1373.860515 Eh
Sum of electronic and thermal Energies -1373.851045 Eh
Sum of electronic and thermal Enthalpies -1373.850101 Eh
Sum of electronic and thermal Free Energies -1373.896979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 -1.3791 1.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1681 -77.2670 -71.9288 0.5509 0.0011 0.0008

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