GENERAL INFO

Title: 000107332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 1 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: -879.855864606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0894 -2.1218 3.3744 3.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6108 -64.0422 -62.0605 -3.0596 -1.4614 -0.6834

JOB |

Energies

Energy Value Units
SCF Done: -879.855852377 Eh
Zero-point correction 0.114102 Eh
Thermal correction to Energy 0.125049 Eh
Thermal correction to Enthalpy 0.125993 Eh
Thermal correction to Gibbs Free Energy 0.075390 Eh
Sum of electronic and zero-point Energies -879.741750 Eh
Sum of electronic and thermal Energies -879.730803 Eh
Sum of electronic and thermal Enthalpies -879.729859 Eh
Sum of electronic and thermal Free Energies -879.780463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1331 -1.7915 -3.5593 3.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9793 -64.0855 -62.6114 -0.4792 0.1965 1.1393

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