GENERAL INFO

Title: 000021383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 6 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: -3154.00189185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6098 1.6606 0.0005 2.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1081 -123.6640 -128.2642 0.2995 0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3154.00188647 Eh
Zero-point correction 0.089489 Eh
Thermal correction to Energy 0.104414 Eh
Thermal correction to Enthalpy 0.105358 Eh
Thermal correction to Gibbs Free Energy 0.041162 Eh
Sum of electronic and zero-point Energies -3153.912397 Eh
Sum of electronic and thermal Energies -3153.897473 Eh
Sum of electronic and thermal Enthalpies -3153.896528 Eh
Sum of electronic and thermal Free Energies -3153.960724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5897 -1.6798 -0.0005 2.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8692 -123.3936 -128.2643 -0.3565 -0.0006 -0.0001

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