GENERAL INFO

Title: 000271419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H6Cl4O2
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: -2564.57660508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4794 -0.9421 4.2211 5.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7263 -149.7527 -154.8000 1.1275 -6.2735 -4.6618

JOB |

Energies

Energy Value Units
SCF Done: -2564.57655268 Eh
Zero-point correction 0.164430 Eh
Thermal correction to Energy 0.182656 Eh
Thermal correction to Enthalpy 0.183600 Eh
Thermal correction to Gibbs Free Energy 0.115979 Eh
Sum of electronic and zero-point Energies -2564.412123 Eh
Sum of electronic and thermal Energies -2564.393897 Eh
Sum of electronic and thermal Enthalpies -2564.392953 Eh
Sum of electronic and thermal Free Energies -2564.460574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3858 0.5558 -4.3634 5.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5136 -150.5993 -153.8612 -1.2240 9.5434 -5.4828

Report data Creative Commons License
This HTML file Creative Commons License