GENERAL INFO

Title: 000270372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl4O3
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: -2411.44314601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0457 -1.2755 0.6082 2.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4658 -120.1283 -121.8022 10.2014 -6.3620 -3.1493

JOB |

Energies

Energy Value Units
SCF Done: -2411.44315627 Eh
Zero-point correction 0.133894 Eh
Thermal correction to Energy 0.149548 Eh
Thermal correction to Enthalpy 0.150492 Eh
Thermal correction to Gibbs Free Energy 0.088836 Eh
Sum of electronic and zero-point Energies -2411.309262 Eh
Sum of electronic and thermal Energies -2411.293609 Eh
Sum of electronic and thermal Enthalpies -2411.292665 Eh
Sum of electronic and thermal Free Energies -2411.354320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0000 -1.2674 -0.7594 2.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1614 -120.3149 -120.9617 -10.5910 -7.6602 3.5973

Report data Creative Commons License
This HTML file Creative Commons License