GENERAL INFO

Title: 000232984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl2NO5
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: -1657.69170360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4872 -0.0167 -2.7105 4.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5537 -103.8175 -108.2743 -0.1356 -12.6596 -0.0767

JOB |

Energies

Energy Value Units
SCF Done: -1657.69170505 Eh
Zero-point correction 0.124642 Eh
Thermal correction to Energy 0.139239 Eh
Thermal correction to Enthalpy 0.140183 Eh
Thermal correction to Gibbs Free Energy 0.079888 Eh
Sum of electronic and zero-point Energies -1657.567063 Eh
Sum of electronic and thermal Energies -1657.552466 Eh
Sum of electronic and thermal Enthalpies -1657.551522 Eh
Sum of electronic and thermal Free Energies -1657.611817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5137 -0.0099 2.6761 4.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2635 -103.8172 -108.4426 0.1087 -12.4173 0.0696

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