GENERAL INFO

Title: 000032726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 6 N 5
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: -3497.66056019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1696 4.3016 -0.5856 5.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8521 -194.4116 -172.6018 -21.8943 1.0877 3.3762

JOB |

Energies

Energy Value Units
SCF Done: -3497.66052164 Eh
Zero-point correction 0.242028 Eh
Thermal correction to Energy 0.267273 Eh
Thermal correction to Enthalpy 0.268217 Eh
Thermal correction to Gibbs Free Energy 0.179922 Eh
Sum of electronic and zero-point Energies -3497.418493 Eh
Sum of electronic and thermal Energies -3497.393249 Eh
Sum of electronic and thermal Enthalpies -3497.392304 Eh
Sum of electronic and thermal Free Energies -3497.480600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1531 -1.4328 -0.5382 5.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0429 -218.0088 -172.3712 -4.8273 1.3386 0.0384

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