GENERAL INFO

Title: 000021090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 1 O 5
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: -1070.57659841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3747 0.2270 -0.2492 0.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5726 -85.4647 -75.3359 1.2456 -0.2669 -0.4219

JOB |

Energies

Energy Value Units
SCF Done: -1070.57661347 Eh
Zero-point correction 0.174754 Eh
Thermal correction to Energy 0.188444 Eh
Thermal correction to Enthalpy 0.189388 Eh
Thermal correction to Gibbs Free Energy 0.133428 Eh
Sum of electronic and zero-point Energies -1070.401860 Eh
Sum of electronic and thermal Energies -1070.388169 Eh
Sum of electronic and thermal Enthalpies -1070.387225 Eh
Sum of electronic and thermal Free Energies -1070.443185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3572 -0.1856 0.3036 0.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8675 -85.3930 -75.4716 -1.1687 -0.2626 0.9925

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