GENERAL INFO

Title: 000032450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 2 Cl 9 N 3
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: -4723.57607989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8683 0.0002 0.1160 0.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7639 -202.7002 -187.1775 0.0029 4.3251 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -4723.57608119 Eh
Zero-point correction 0.108933 Eh
Thermal correction to Energy 0.130620 Eh
Thermal correction to Enthalpy 0.131564 Eh
Thermal correction to Gibbs Free Energy 0.053497 Eh
Sum of electronic and zero-point Energies -4723.467148 Eh
Sum of electronic and thermal Energies -4723.445461 Eh
Sum of electronic and thermal Enthalpies -4723.444517 Eh
Sum of electronic and thermal Free Energies -4723.522584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8654 -0.0003 0.1353 0.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5449 -202.7000 -186.9856 0.0059 -4.1071 -0.0213

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