GENERAL INFO

Title: 000001545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/826
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: -1070.58203807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5457 -0.1340 0.5526 1.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6347 -71.9028 -77.8099 5.6707 4.6861 -3.0548

JOB |

Energies

Energy Value Units
SCF Done: -1070.58204881 Eh
Zero-point correction 0.176301 Eh
Thermal correction to Energy 0.189258 Eh
Thermal correction to Enthalpy 0.190202 Eh
Thermal correction to Gibbs Free Energy 0.137177 Eh
Sum of electronic and zero-point Energies -1070.405748 Eh
Sum of electronic and thermal Energies -1070.392791 Eh
Sum of electronic and thermal Enthalpies -1070.391846 Eh
Sum of electronic and thermal Free Energies -1070.444872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5686 -0.0948 -0.4925 1.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4832 -71.4193 -78.3660 -4.7360 5.3192 2.9066

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