GENERAL INFO

Title: 000002943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 4 O 4
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: -2524.59533933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0003 -3.6769 3.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1271 -130.0276 -136.3368 0.0115 0.0012 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -2524.59533932 Eh
Zero-point correction 0.140618 Eh
Thermal correction to Energy 0.160315 Eh
Thermal correction to Enthalpy 0.161260 Eh
Thermal correction to Gibbs Free Energy 0.088431 Eh
Sum of electronic and zero-point Energies -2524.454722 Eh
Sum of electronic and thermal Energies -2524.435024 Eh
Sum of electronic and thermal Enthalpies -2524.434080 Eh
Sum of electronic and thermal Free Energies -2524.506909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0003 3.6769 3.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1272 -130.0276 -136.5196 0.0023 0.0013 -0.0015

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