GENERAL INFO

Title: 000185622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 5 O 6
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: -3213.90934940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5393 0.1390 0.8313 1.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2760 -185.2793 -171.9242 2.0979 0.5193 -4.8246

JOB |

Energies

Energy Value Units
SCF Done: -3213.90929311 Eh
Zero-point correction 0.219935 Eh
Thermal correction to Energy 0.244234 Eh
Thermal correction to Enthalpy 0.245178 Eh
Thermal correction to Gibbs Free Energy 0.163744 Eh
Sum of electronic and zero-point Energies -3213.689359 Eh
Sum of electronic and thermal Energies -3213.665059 Eh
Sum of electronic and thermal Enthalpies -3213.664115 Eh
Sum of electronic and thermal Free Energies -3213.745549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6701 0.0462 0.5357 1.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9159 -183.7990 -172.9946 -0.5611 2.3172 6.5787

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