GENERAL INFO

Title: 000030608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 2 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: -1110.42488369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7976 1.1791 -0.0011 3.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2630 -48.3856 -48.4133 -4.3464 0.0000 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1110.42488225 Eh
Zero-point correction 0.041871 Eh
Thermal correction to Energy 0.048205 Eh
Thermal correction to Enthalpy 0.049149 Eh
Thermal correction to Gibbs Free Energy 0.009919 Eh
Sum of electronic and zero-point Energies -1110.383012 Eh
Sum of electronic and thermal Energies -1110.376677 Eh
Sum of electronic and thermal Enthalpies -1110.375733 Eh
Sum of electronic and thermal Free Energies -1110.414963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8165 1.1332 0.0011 3.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8927 -47.5753 -48.4132 5.5712 0.0000 0.0025

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