GENERAL INFO

Title: 000135440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68922
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: -652.256381850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9167 -0.7912 -1.7662 2.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1005 -34.7801 -35.2359 2.4328 -0.9178 -0.4718

JOB |

Energies

Energy Value Units
SCF Done: -652.256398403 Eh
Zero-point correction 0.073645 Eh
Thermal correction to Energy 0.079694 Eh
Thermal correction to Enthalpy 0.080638 Eh
Thermal correction to Gibbs Free Energy 0.043506 Eh
Sum of electronic and zero-point Energies -652.182753 Eh
Sum of electronic and thermal Energies -652.176705 Eh
Sum of electronic and thermal Enthalpies -652.175761 Eh
Sum of electronic and thermal Free Energies -652.212892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5814 0.9860 1.8100 2.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9474 -34.1689 -35.3090 0.9021 1.9345 -0.6319

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