GENERAL INFO

Title: 000034424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 Cl 1 N 3 O 6
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: -1688.39616667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6816 8.3183 -2.3604 10.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3219 -159.4866 -164.6163 4.5726 7.7529 0.9839

JOB |

Energies

Energy Value Units
SCF Done: -1688.39623291 Eh
Zero-point correction 0.216866 Eh
Thermal correction to Energy 0.238447 Eh
Thermal correction to Enthalpy 0.239391 Eh
Thermal correction to Gibbs Free Energy 0.162288 Eh
Sum of electronic and zero-point Energies -1688.179367 Eh
Sum of electronic and thermal Energies -1688.157786 Eh
Sum of electronic and thermal Enthalpies -1688.156842 Eh
Sum of electronic and thermal Free Energies -1688.233945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3681 9.2256 -1.6887 10.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8135 -157.2184 -164.1440 12.2596 8.1117 2.8501

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