GENERAL INFO

Title: 000032727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19378
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: -3497.65956456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0744 5.3371 0.0117 5.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7090 -179.0592 -171.8515 14.8452 2.0113 -1.5096

JOB |

Energies

Energy Value Units
SCF Done: -3497.65935859 Eh
Zero-point correction 0.241514 Eh
Thermal correction to Energy 0.266703 Eh
Thermal correction to Enthalpy 0.267647 Eh
Thermal correction to Gibbs Free Energy 0.181819 Eh
Sum of electronic and zero-point Energies -3497.417845 Eh
Sum of electronic and thermal Energies -3497.392656 Eh
Sum of electronic and thermal Enthalpies -3497.391711 Eh
Sum of electronic and thermal Free Energies -3497.477539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1565 -5.4430 -0.0357 5.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6699 -170.9160 -171.7429 -11.5534 0.1709 -0.6351

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