GENERAL INFO

Title: 000135923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 3 N 2 O 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: -2098.09533851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3370 -5.1282 -0.1482 5.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7008 -131.2955 -126.4429 -1.8651 2.9683 -8.6817

JOB |

Energies

Energy Value Units
SCF Done: -2098.09532794 Eh
Zero-point correction 0.131963 Eh
Thermal correction to Energy 0.148940 Eh
Thermal correction to Enthalpy 0.149884 Eh
Thermal correction to Gibbs Free Energy 0.085685 Eh
Sum of electronic and zero-point Energies -2097.963365 Eh
Sum of electronic and thermal Energies -2097.946388 Eh
Sum of electronic and thermal Enthalpies -2097.945444 Eh
Sum of electronic and thermal Free Energies -2098.009643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1023 5.1321 0.2871 5.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3538 -132.2302 -124.4904 -2.8586 -4.1214 8.8442

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