GENERAL INFO

Title: 000007899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 1 O 2
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: -727.433287648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9351 0.7258 -0.0181 2.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1172 -46.7763 -40.9039 -3.2128 -0.0488 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -727.433277776 Eh
Zero-point correction 0.079304 Eh
Thermal correction to Energy 0.086170 Eh
Thermal correction to Enthalpy 0.087114 Eh
Thermal correction to Gibbs Free Energy 0.046468 Eh
Sum of electronic and zero-point Energies -727.353974 Eh
Sum of electronic and thermal Energies -727.347108 Eh
Sum of electronic and thermal Enthalpies -727.346164 Eh
Sum of electronic and thermal Free Energies -727.386810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9140 -0.7795 0.0200 2.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4909 -46.6662 -40.9045 3.5611 -0.0140 0.0768

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