GENERAL INFO

Title: 000135287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Cl 5 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: -2603.92236934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5359 -1.2873 0.0000 2.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3278 -100.1544 -102.9771 -5.5661 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2603.92236294 Eh
Zero-point correction 0.054497 Eh
Thermal correction to Energy 0.066403 Eh
Thermal correction to Enthalpy 0.067348 Eh
Thermal correction to Gibbs Free Energy 0.014934 Eh
Sum of electronic and zero-point Energies -2603.867866 Eh
Sum of electronic and thermal Energies -2603.855959 Eh
Sum of electronic and thermal Enthalpies -2603.855015 Eh
Sum of electronic and thermal Free Energies -2603.907429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5501 -1.2701 0.0000 2.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2292 -99.7882 -102.9771 5.8886 0.0001 0.0001

Report data Creative Commons License
This HTML file Creative Commons License