GENERAL INFO

Title: 000054970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 6 N 4
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: -3325.82044629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6431 0.9974 -0.1338 10.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1131 -160.0091 -152.2424 -5.8308 1.5546 0.9362

JOB |

Energies

Energy Value Units
SCF Done: -3325.82042727 Eh
Zero-point correction 0.164452 Eh
Thermal correction to Energy 0.185750 Eh
Thermal correction to Enthalpy 0.186694 Eh
Thermal correction to Gibbs Free Energy 0.109173 Eh
Sum of electronic and zero-point Energies -3325.655975 Eh
Sum of electronic and thermal Energies -3325.634678 Eh
Sum of electronic and thermal Enthalpies -3325.633734 Eh
Sum of electronic and thermal Free Energies -3325.711255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2527 -3.0219 -0.1324 10.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0810 -154.8973 -152.1873 17.5380 -0.7084 0.3919

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