GENERAL INFO

Title: 000096497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 Cl 2 N 2 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: -1747.58570609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5979 2.3241 0.3377 3.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9656 -119.5266 -110.5043 -13.8074 -2.1954 2.0658

JOB |

Energies

Energy Value Units
SCF Done: -1747.58574206 Eh
Zero-point correction 0.094246 Eh
Thermal correction to Energy 0.109848 Eh
Thermal correction to Enthalpy 0.110792 Eh
Thermal correction to Gibbs Free Energy 0.048272 Eh
Sum of electronic and zero-point Energies -1747.491496 Eh
Sum of electronic and thermal Energies -1747.475894 Eh
Sum of electronic and thermal Enthalpies -1747.474950 Eh
Sum of electronic and thermal Free Energies -1747.537470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4393 2.5119 -0.0697 3.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6695 -116.3375 -110.9319 14.7116 -1.9209 -1.4163

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