GENERAL INFO

Title: 000123461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 2 O 2
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: -1265.29209822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8906 -1.2535 1.3076 4.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5453 -69.4417 -68.6435 -2.3745 2.3018 1.7151

JOB |

Energies

Energy Value Units
SCF Done: -1265.29207395 Eh
Zero-point correction 0.125081 Eh
Thermal correction to Energy 0.136095 Eh
Thermal correction to Enthalpy 0.137039 Eh
Thermal correction to Gibbs Free Energy 0.084733 Eh
Sum of electronic and zero-point Energies -1265.166993 Eh
Sum of electronic and thermal Energies -1265.155979 Eh
Sum of electronic and thermal Enthalpies -1265.155035 Eh
Sum of electronic and thermal Free Energies -1265.207341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8185 0.1067 -1.9560 4.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2164 -67.3897 -71.1463 0.1404 -2.2798 0.6360

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