GENERAL INFO

Title: 000232534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl2O5
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: -1679.79495685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1421 -1.9715 2.1104 2.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9522 -103.9555 -117.2121 0.9659 -4.0218 -0.9239

JOB |

Energies

Energy Value Units
SCF Done: -1679.79496575 Eh
Zero-point correction 0.141935 Eh
Thermal correction to Energy 0.158316 Eh
Thermal correction to Enthalpy 0.159260 Eh
Thermal correction to Gibbs Free Energy 0.095291 Eh
Sum of electronic and zero-point Energies -1679.653031 Eh
Sum of electronic and thermal Energies -1679.636650 Eh
Sum of electronic and thermal Enthalpies -1679.635706 Eh
Sum of electronic and thermal Free Energies -1679.699675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2708 -2.1828 -1.8767 2.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5972 -103.6437 -117.0164 -2.3555 -4.6605 -0.5100

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