GENERAL INFO

Title: 000245683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl2O4
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: -1604.67577309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3255 -1.7533 -0.3783 1.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5089 -105.7512 -106.7964 -6.6990 0.1670 4.0289

JOB |

Energies

Energy Value Units
SCF Done: -1604.67577440 Eh
Zero-point correction 0.139128 Eh
Thermal correction to Energy 0.154190 Eh
Thermal correction to Enthalpy 0.155134 Eh
Thermal correction to Gibbs Free Energy 0.094530 Eh
Sum of electronic and zero-point Energies -1604.536646 Eh
Sum of electronic and thermal Energies -1604.521584 Eh
Sum of electronic and thermal Enthalpies -1604.520640 Eh
Sum of electronic and thermal Free Energies -1604.581244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4765 -1.6450 0.6257 1.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0240 -107.5604 -105.5699 6.1706 -1.5393 -4.1707

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