GENERAL INFO

Title: 000286449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl4O
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: -2413.34663754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0333 0.8967 0.2222 0.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2014 -134.8765 -128.9495 0.1044 0.8253 -0.1320

JOB |

Energies

Energy Value Units
SCF Done: -2413.34662376 Eh
Zero-point correction 0.149470 Eh
Thermal correction to Energy 0.165299 Eh
Thermal correction to Enthalpy 0.166243 Eh
Thermal correction to Gibbs Free Energy 0.104524 Eh
Sum of electronic and zero-point Energies -2413.197154 Eh
Sum of electronic and thermal Energies -2413.181325 Eh
Sum of electronic and thermal Enthalpies -2413.180381 Eh
Sum of electronic and thermal Free Energies -2413.242100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0312 -0.8887 0.2530 0.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2185 -134.4758 -128.9513 0.0600 -0.7464 0.2792

Report data Creative Commons License
This HTML file Creative Commons License