GENERAL INFO

Title: 000105411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86777
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: -1265.31720377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8690 1.3745 2.3720 3.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3400 -71.4140 -68.4564 -0.2277 1.0613 0.9196

JOB |

Energies

Energy Value Units
SCF Done: -1265.31718421 Eh
Zero-point correction 0.125654 Eh
Thermal correction to Energy 0.136166 Eh
Thermal correction to Enthalpy 0.137110 Eh
Thermal correction to Gibbs Free Energy 0.088544 Eh
Sum of electronic and zero-point Energies -1265.191530 Eh
Sum of electronic and thermal Energies -1265.181018 Eh
Sum of electronic and thermal Enthalpies -1265.180074 Eh
Sum of electronic and thermal Free Energies -1265.228640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5852 -1.8927 2.2169 3.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5836 -70.2563 -68.6498 1.6458 -1.3146 -1.7972

Report data Creative Commons License
This HTML file Creative Commons License