GENERAL INFO

Title: 000117581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -3826.78618197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8713 -0.6254 -1.3509 5.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3628 -206.0446 -203.5564 3.4766 7.6566 2.1265

JOB |

Energies

Energy Value Units
SCF Done: -3826.78607699 Eh
Zero-point correction 0.335908 Eh
Thermal correction to Energy 0.368807 Eh
Thermal correction to Enthalpy 0.369752 Eh
Thermal correction to Gibbs Free Energy 0.266438 Eh
Sum of electronic and zero-point Energies -3826.450169 Eh
Sum of electronic and thermal Energies -3826.417270 Eh
Sum of electronic and thermal Enthalpies -3826.416325 Eh
Sum of electronic and thermal Free Energies -3826.519639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7653 -5.0276 -0.2865 5.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8051 -195.8432 -198.2312 1.4023 0.3920 -8.1146

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