GENERAL INFO

Title: 000112007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88263
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: -1492.91759932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3249 -0.7930 2.5896 3.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8254 -84.6385 -101.1528 -2.8768 -0.3749 -1.4016

JOB |

Energies

Energy Value Units
SCF Done: -1492.91764258 Eh
Zero-point correction 0.165374 Eh
Thermal correction to Energy 0.181074 Eh
Thermal correction to Enthalpy 0.182018 Eh
Thermal correction to Gibbs Free Energy 0.118465 Eh
Sum of electronic and zero-point Energies -1492.752269 Eh
Sum of electronic and thermal Energies -1492.736569 Eh
Sum of electronic and thermal Enthalpies -1492.735625 Eh
Sum of electronic and thermal Free Energies -1492.799178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1238 1.0854 2.8097 3.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2739 -84.5853 -100.4172 2.5613 0.6072 4.6964

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