GENERAL INFO

Title: 000169067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -1414.36998429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2281 4.4971 0.3157 4.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6539 -70.3553 -82.9222 0.5743 -9.9654 0.2289

JOB |

Energies

Energy Value Units
SCF Done: -1414.36994360 Eh
Zero-point correction 0.108895 Eh
Thermal correction to Energy 0.122025 Eh
Thermal correction to Enthalpy 0.122970 Eh
Thermal correction to Gibbs Free Energy 0.067713 Eh
Sum of electronic and zero-point Energies -1414.261048 Eh
Sum of electronic and thermal Energies -1414.247918 Eh
Sum of electronic and thermal Enthalpies -1414.246974 Eh
Sum of electronic and thermal Free Energies -1414.302231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0542 4.5135 -0.0177 4.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9902 -67.5068 -84.5728 -0.1195 -8.6593 -0.0436

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