GENERAL INFO

Title: 000247509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5Cl6NO5
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: -3459.63288007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0389 2.8805 0.7400 3.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5166 -142.6941 -152.8533 -1.9247 5.1412 1.6591

JOB |

Energies

Energy Value Units
SCF Done: -3459.63281576 Eh
Zero-point correction 0.125629 Eh
Thermal correction to Energy 0.147078 Eh
Thermal correction to Enthalpy 0.148022 Eh
Thermal correction to Gibbs Free Energy 0.067942 Eh
Sum of electronic and zero-point Energies -3459.507186 Eh
Sum of electronic and thermal Energies -3459.485738 Eh
Sum of electronic and thermal Enthalpies -3459.484794 Eh
Sum of electronic and thermal Free Energies -3459.564874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2862 2.8740 -0.1076 3.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3999 -139.9928 -152.9922 -1.5788 5.5913 0.4668

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