GENERAL INFO

Title: 000280962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3Cl2NO6
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: -1731.65671111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0406 -3.2025 -0.8229 3.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1073 -117.3862 -112.7268 8.2817 -8.8813 3.7536

JOB |

Energies

Energy Value Units
SCF Done: -1731.65671498 Eh
Zero-point correction 0.106385 Eh
Thermal correction to Energy 0.122258 Eh
Thermal correction to Enthalpy 0.123202 Eh
Thermal correction to Gibbs Free Energy 0.060102 Eh
Sum of electronic and zero-point Energies -1731.550330 Eh
Sum of electronic and thermal Energies -1731.534457 Eh
Sum of electronic and thermal Enthalpies -1731.533513 Eh
Sum of electronic and thermal Free Energies -1731.596613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2155 3.4973 -1.1786 3.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1766 -113.3887 -113.0950 12.4920 7.9958 -2.0687

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