GENERAL INFO

Title: 000006571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 1 O 1
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: -652.261578102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4407 -3.8844 0.0098 4.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4572 -38.8808 -35.5336 1.1855 0.0141 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -652.261573911 Eh
Zero-point correction 0.073282 Eh
Thermal correction to Energy 0.078693 Eh
Thermal correction to Enthalpy 0.079638 Eh
Thermal correction to Gibbs Free Energy 0.043687 Eh
Sum of electronic and zero-point Energies -652.188292 Eh
Sum of electronic and thermal Energies -652.182880 Eh
Sum of electronic and thermal Enthalpies -652.181936 Eh
Sum of electronic and thermal Free Energies -652.217887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5092 -3.8405 -0.0039 4.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3806 -39.2846 -35.5336 -2.6160 0.0125 0.0105

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