GENERAL INFO

Title: 000051883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 6 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: -3626.90705900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0009 0.7103 0.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0536 -178.2469 -166.7948 -22.0624 -0.0247 -0.0098

JOB |

Energies

Energy Value Units
SCF Done: -3626.90701517 Eh
Zero-point correction 0.127261 Eh
Thermal correction to Energy 0.151907 Eh
Thermal correction to Enthalpy 0.152851 Eh
Thermal correction to Gibbs Free Energy 0.064339 Eh
Sum of electronic and zero-point Energies -3626.779754 Eh
Sum of electronic and thermal Energies -3626.755109 Eh
Sum of electronic and thermal Enthalpies -3626.754164 Eh
Sum of electronic and thermal Free Energies -3626.842676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.7103 0.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9634 -180.3321 -166.9702 -22.8395 0.0025 -0.0010

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