GENERAL INFO

Title: 000021418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1530.94432801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0012 -3.7561 3.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8728 -106.0116 -96.6002 -12.2443 0.0040 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1530.94430651 Eh
Zero-point correction 0.172379 Eh
Thermal correction to Energy 0.188179 Eh
Thermal correction to Enthalpy 0.189123 Eh
Thermal correction to Gibbs Free Energy 0.123858 Eh
Sum of electronic and zero-point Energies -1530.771928 Eh
Sum of electronic and thermal Energies -1530.756128 Eh
Sum of electronic and thermal Enthalpies -1530.755183 Eh
Sum of electronic and thermal Free Energies -1530.820449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0002 -3.7561 3.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0054 -104.8793 -94.9097 -13.6024 0.0000 -0.0012

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