GENERAL INFO

Title: 000297685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8Cl2O4
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: -1643.89293099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4216 -3.5394 -1.7252 3.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7445 -128.1160 -117.2007 -18.6691 -5.6693 -0.1192

JOB |

Energies

Energy Value Units
SCF Done: -1643.89299231 Eh
Zero-point correction 0.168056 Eh
Thermal correction to Energy 0.184097 Eh
Thermal correction to Enthalpy 0.185041 Eh
Thermal correction to Gibbs Free Energy 0.122745 Eh
Sum of electronic and zero-point Energies -1643.724937 Eh
Sum of electronic and thermal Energies -1643.708896 Eh
Sum of electronic and thermal Enthalpies -1643.707952 Eh
Sum of electronic and thermal Free Energies -1643.770247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8367 3.6249 -1.3564 3.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4775 -129.0963 -113.2009 -18.2115 7.9522 -5.9706

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