GENERAL INFO

Title: 000164881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 6 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: -3483.77175595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6421 -4.6060 1.1561 4.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8074 -149.4543 -169.3338 -2.6309 5.8192 -3.7237

JOB |

Energies

Energy Value Units
SCF Done: -3483.77176927 Eh
Zero-point correction 0.172977 Eh
Thermal correction to Energy 0.195932 Eh
Thermal correction to Enthalpy 0.196876 Eh
Thermal correction to Gibbs Free Energy 0.118708 Eh
Sum of electronic and zero-point Energies -3483.598792 Eh
Sum of electronic and thermal Energies -3483.575837 Eh
Sum of electronic and thermal Enthalpies -3483.574893 Eh
Sum of electronic and thermal Free Energies -3483.653061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8487 4.6787 0.5972 4.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8073 -144.9301 -170.5766 -3.2054 -4.8167 0.8416

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