GENERAL INFO

Title: 000081320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50059
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: -1492.89922188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0086 5.0850 -0.0269 5.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7190 -87.9560 -94.0136 -0.0502 -3.6858 -0.0169

JOB |

Energies

Energy Value Units
SCF Done: -1492.89933978 Eh
Zero-point correction 0.165959 Eh
Thermal correction to Energy 0.181054 Eh
Thermal correction to Enthalpy 0.181998 Eh
Thermal correction to Gibbs Free Energy 0.120411 Eh
Sum of electronic and zero-point Energies -1492.733381 Eh
Sum of electronic and thermal Energies -1492.718286 Eh
Sum of electronic and thermal Enthalpies -1492.717342 Eh
Sum of electronic and thermal Free Energies -1492.778929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 5.0856 0.0026 5.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3140 -85.6134 -95.4151 0.0132 -5.6794 0.0249

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