GENERAL INFO

Title: 000220721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl5O2
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: -2988.31240368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0732 -1.9822 4.1813 6.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2787 -161.1508 -153.1336 -5.6676 9.2918 -4.8492

JOB |

Energies

Energy Value Units
SCF Done: -2988.31242499 Eh
Zero-point correction 0.193277 Eh
Thermal correction to Energy 0.213539 Eh
Thermal correction to Enthalpy 0.214483 Eh
Thermal correction to Gibbs Free Energy 0.142596 Eh
Sum of electronic and zero-point Energies -2988.119148 Eh
Sum of electronic and thermal Energies -2988.098886 Eh
Sum of electronic and thermal Enthalpies -2988.097942 Eh
Sum of electronic and thermal Free Energies -2988.169829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5011 0.5478 4.1768 6.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8186 -163.4013 -149.4924 -1.9574 -12.4753 0.8279

Report data Creative Commons License
This HTML file Creative Commons License