GENERAL INFO

Title: 000069345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -1340.44400676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.7531 0.0003 0.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9142 -77.3320 -71.2099 0.0085 19.7668 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1340.44395329 Eh
Zero-point correction 0.130507 Eh
Thermal correction to Energy 0.142062 Eh
Thermal correction to Enthalpy 0.143006 Eh
Thermal correction to Gibbs Free Energy 0.087982 Eh
Sum of electronic and zero-point Energies -1340.313446 Eh
Sum of electronic and thermal Energies -1340.301891 Eh
Sum of electronic and thermal Enthalpies -1340.300947 Eh
Sum of electronic and thermal Free Energies -1340.355971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0001 -0.7530 0.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6945 -64.4324 -77.0494 -20.0262 0.0001 0.0013

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