GENERAL INFO

Title: 000131161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 O 7
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: -1218.52557069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4367 -0.1151 -3.7557 3.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8682 -86.6059 -90.6653 -9.7751 2.1933 -7.1897

JOB |

Energies

Energy Value Units
SCF Done: -1218.52553276 Eh
Zero-point correction 0.136243 Eh
Thermal correction to Energy 0.151358 Eh
Thermal correction to Enthalpy 0.152302 Eh
Thermal correction to Gibbs Free Energy 0.092344 Eh
Sum of electronic and zero-point Energies -1218.389290 Eh
Sum of electronic and thermal Energies -1218.374175 Eh
Sum of electronic and thermal Enthalpies -1218.373231 Eh
Sum of electronic and thermal Free Energies -1218.433189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4754 0.3627 -3.7352 3.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7319 -85.6791 -90.3660 -10.3374 -1.9314 8.5420

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