GENERAL INFO

Title: 000057164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Cl 5 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: -2642.20603788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8592 1.6995 -1.1994 2.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5907 -103.9949 -107.7759 1.9666 -5.1787 2.5433

JOB |

Energies

Energy Value Units
SCF Done: -2642.20600576 Eh
Zero-point correction 0.073906 Eh
Thermal correction to Energy 0.087734 Eh
Thermal correction to Enthalpy 0.088678 Eh
Thermal correction to Gibbs Free Energy 0.030071 Eh
Sum of electronic and zero-point Energies -2642.132100 Eh
Sum of electronic and thermal Energies -2642.118272 Eh
Sum of electronic and thermal Enthalpies -2642.117327 Eh
Sum of electronic and thermal Free Energies -2642.175935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9151 1.9235 0.7289 2.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1029 -104.5487 -107.7108 -3.4778 -3.7237 -3.3394

Report data Creative Commons License
This HTML file Creative Commons License