GENERAL INFO

Title: 000080076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49880
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: -652.231849769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9835 -2.8585 -0.5108 3.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5771 -36.5202 -34.6935 -0.3891 -0.1713 0.5491

JOB |

Energies

Energy Value Units
SCF Done: -652.231830421 Eh
Zero-point correction 0.073743 Eh
Thermal correction to Energy 0.079719 Eh
Thermal correction to Enthalpy 0.080663 Eh
Thermal correction to Gibbs Free Energy 0.043811 Eh
Sum of electronic and zero-point Energies -652.158088 Eh
Sum of electronic and thermal Energies -652.152111 Eh
Sum of electronic and thermal Enthalpies -652.151167 Eh
Sum of electronic and thermal Free Energies -652.188020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3242 3.0029 -0.5268 3.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4074 -36.3905 -34.7003 -2.5169 0.4824 -0.4796

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