GENERAL INFO

Title: 000076700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 4
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: -2034.97064987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0004 0.0006 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8915 -92.9205 -74.1784 -0.0008 0.0252 0.0385

JOB |

Energies

Energy Value Units
SCF Done: -2034.97067430 Eh
Zero-point correction 0.122806 Eh
Thermal correction to Energy 0.133735 Eh
Thermal correction to Enthalpy 0.134679 Eh
Thermal correction to Gibbs Free Energy 0.084059 Eh
Sum of electronic and zero-point Energies -2034.847868 Eh
Sum of electronic and thermal Energies -2034.836939 Eh
Sum of electronic and thermal Enthalpies -2034.835995 Eh
Sum of electronic and thermal Free Energies -2034.886615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0002 0.0006 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9204 -92.8915 -74.1783 0.0013 -0.0004 0.0007

Report data Creative Commons License
This HTML file Creative Commons License