GENERAL INFO

Title: 000024472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -612.960775870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2365 2.1741 1.2593 2.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1507 -31.1183 -28.0660 3.1472 0.0327 -1.1267

JOB |

Energies

Energy Value Units
SCF Done: -612.960775753 Eh
Zero-point correction 0.046377 Eh
Thermal correction to Energy 0.050495 Eh
Thermal correction to Enthalpy 0.051439 Eh
Thermal correction to Gibbs Free Energy 0.019292 Eh
Sum of electronic and zero-point Energies -612.914398 Eh
Sum of electronic and thermal Energies -612.910281 Eh
Sum of electronic and thermal Enthalpies -612.909336 Eh
Sum of electronic and thermal Free Energies -612.941484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3740 1.8917 1.5411 2.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9049 -30.8226 -28.6697 3.6470 1.4903 -1.8996

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