GENERAL INFO

Title: 000271163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Cl2O4
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: -1645.04546640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1029 -3.1952 1.9498 3.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8431 -111.1275 -117.6738 -5.4912 5.5938 -6.0953

JOB |

Energies

Energy Value Units
SCF Done: -1645.04547400 Eh
Zero-point correction 0.187688 Eh
Thermal correction to Energy 0.205563 Eh
Thermal correction to Enthalpy 0.206507 Eh
Thermal correction to Gibbs Free Energy 0.139037 Eh
Sum of electronic and zero-point Energies -1644.857786 Eh
Sum of electronic and thermal Energies -1644.839911 Eh
Sum of electronic and thermal Enthalpies -1644.838967 Eh
Sum of electronic and thermal Free Energies -1644.906437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8054 3.3696 -1.7963 3.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3514 -109.5964 -118.4308 7.6347 -4.8291 -6.0869

Report data Creative Commons License
This HTML file Creative Commons License