GENERAL INFO

Title: 000032452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 4 Cl 7 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: -3804.84379611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6827 2.0788 -0.0930 3.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4602 -172.3568 -168.1325 -10.8274 0.9427 0.1120

JOB |

Energies

Energy Value Units
SCF Done: -3804.84377087 Eh
Zero-point correction 0.129156 Eh
Thermal correction to Energy 0.149787 Eh
Thermal correction to Enthalpy 0.150731 Eh
Thermal correction to Gibbs Free Energy 0.073504 Eh
Sum of electronic and zero-point Energies -3804.714615 Eh
Sum of electronic and thermal Energies -3804.693984 Eh
Sum of electronic and thermal Enthalpies -3804.693040 Eh
Sum of electronic and thermal Free Energies -3804.770267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1461 -2.6297 -0.0916 3.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6867 -165.9010 -168.1369 12.7433 -0.1132 0.1996

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