GENERAL INFO

Title: 000129655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67045
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: -727.388680295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2172 2.9607 -0.3366 3.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0688 -41.3597 -40.1171 0.9430 1.5907 -1.0609

JOB |

Energies

Energy Value Units
SCF Done: -727.388685898 Eh
Zero-point correction 0.077827 Eh
Thermal correction to Energy 0.084708 Eh
Thermal correction to Enthalpy 0.085652 Eh
Thermal correction to Gibbs Free Energy 0.046069 Eh
Sum of electronic and zero-point Energies -727.310859 Eh
Sum of electronic and thermal Energies -727.303978 Eh
Sum of electronic and thermal Enthalpies -727.303034 Eh
Sum of electronic and thermal Free Energies -727.342617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9561 -3.0509 -0.3727 3.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8761 -41.5216 -40.2012 0.5576 -1.5674 0.7689

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