GENERAL INFO

Title: 000056161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 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: -2949.02271328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5667 -0.8889 -1.6926 2.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6637 -150.9741 -148.6555 -2.7059 -9.5298 3.5003

JOB |

Energies

Energy Value Units
SCF Done: -2949.02270810 Eh
Zero-point correction 0.163538 Eh
Thermal correction to Energy 0.183525 Eh
Thermal correction to Enthalpy 0.184469 Eh
Thermal correction to Gibbs Free Energy 0.110680 Eh
Sum of electronic and zero-point Energies -2948.859170 Eh
Sum of electronic and thermal Energies -2948.839183 Eh
Sum of electronic and thermal Enthalpies -2948.838239 Eh
Sum of electronic and thermal Free Energies -2948.912028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5626 1.0512 1.6007 2.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7880 -150.2234 -149.6170 4.0424 9.1659 3.6463

Report data Creative Commons License
This HTML file Creative Commons License