GENERAL INFO

Title: 000069366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42318
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: -727.421770260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9764 0.2709 -1.9629 2.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0636 -38.8442 -46.6372 5.2260 0.2047 -2.5358

JOB |

Energies

Energy Value Units
SCF Done: -727.421765716 Eh
Zero-point correction 0.078402 Eh
Thermal correction to Energy 0.085504 Eh
Thermal correction to Enthalpy 0.086448 Eh
Thermal correction to Gibbs Free Energy 0.045861 Eh
Sum of electronic and zero-point Energies -727.343363 Eh
Sum of electronic and thermal Energies -727.336262 Eh
Sum of electronic and thermal Enthalpies -727.335318 Eh
Sum of electronic and thermal Free Energies -727.375905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8139 -1.6334 1.3694 2.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6226 -46.6553 -38.8769 -3.6359 -3.8789 0.8942

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