GENERAL INFO

Title: 000099517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1456.02604799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1613 0.3790 1.3256 2.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4025 -81.2472 -96.5482 2.7941 6.5287 1.4234

JOB |

Energies

Energy Value Units
SCF Done: -1456.02608828 Eh
Zero-point correction 0.184872 Eh
Thermal correction to Energy 0.199217 Eh
Thermal correction to Enthalpy 0.200161 Eh
Thermal correction to Gibbs Free Energy 0.140868 Eh
Sum of electronic and zero-point Energies -1455.841216 Eh
Sum of electronic and thermal Energies -1455.826871 Eh
Sum of electronic and thermal Enthalpies -1455.825927 Eh
Sum of electronic and thermal Free Energies -1455.885220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1841 1.2751 -0.4200 2.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6263 -95.8796 -80.6982 5.4721 -2.3302 -0.2707

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