GENERAL INFO

Title: 000088384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1492.88515165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 5.0880 -0.0003 5.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2217 -84.8240 -98.2700 -0.0023 -8.5717 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1492.88517744 Eh
Zero-point correction 0.164730 Eh
Thermal correction to Energy 0.180507 Eh
Thermal correction to Enthalpy 0.181452 Eh
Thermal correction to Gibbs Free Energy 0.119017 Eh
Sum of electronic and zero-point Energies -1492.720447 Eh
Sum of electronic and thermal Energies -1492.704670 Eh
Sum of electronic and thermal Enthalpies -1492.703726 Eh
Sum of electronic and thermal Free Energies -1492.766160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 5.0879 -0.0003 5.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6722 -82.7793 -100.8211 -0.0032 -3.9763 -0.0001

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