GENERAL INFO

Title: 000031637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 2 O 3
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: -1338.00709236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6811 -2.0632 1.4114 4.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0426 -78.5996 -69.4487 7.0551 1.5486 -1.3638

JOB |

Energies

Energy Value Units
SCF Done: -1338.00712314 Eh
Zero-point correction 0.084407 Eh
Thermal correction to Energy 0.094531 Eh
Thermal correction to Enthalpy 0.095475 Eh
Thermal correction to Gibbs Free Energy 0.047461 Eh
Sum of electronic and zero-point Energies -1337.922716 Eh
Sum of electronic and thermal Energies -1337.912592 Eh
Sum of electronic and thermal Enthalpies -1337.911648 Eh
Sum of electronic and thermal Free Energies -1337.959662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3893 2.5985 1.2487 4.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4712 -81.9063 -69.5292 4.9133 -1.4712 1.5444

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