GENERAL INFO

Title: 000007835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5799
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: -652.216198179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5719 -3.5901 -0.1620 3.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6595 -38.6125 -34.5027 -1.6869 -0.2917 -0.8158

JOB |

Energies

Energy Value Units
SCF Done: -652.216215645 Eh
Zero-point correction 0.074844 Eh
Thermal correction to Energy 0.080261 Eh
Thermal correction to Enthalpy 0.081206 Eh
Thermal correction to Gibbs Free Energy 0.045412 Eh
Sum of electronic and zero-point Energies -652.141371 Eh
Sum of electronic and thermal Energies -652.135954 Eh
Sum of electronic and thermal Enthalpies -652.135010 Eh
Sum of electronic and thermal Free Energies -652.170804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9967 3.2965 0.7297 3.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3974 -37.9708 -35.0992 3.1884 1.2268 -1.6573

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