GENERAL INFO

Title: 000221817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl2NO4
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: -1774.04481721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2846 1.0127 0.0487 3.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4299 -124.6879 -128.9612 5.6796 0.6961 -0.4357

JOB |

Energies

Energy Value Units
SCF Done: -1774.04477242 Eh
Zero-point correction 0.173106 Eh
Thermal correction to Energy 0.190509 Eh
Thermal correction to Enthalpy 0.191454 Eh
Thermal correction to Gibbs Free Energy 0.124255 Eh
Sum of electronic and zero-point Energies -1773.871666 Eh
Sum of electronic and thermal Energies -1773.854263 Eh
Sum of electronic and thermal Enthalpies -1773.853319 Eh
Sum of electronic and thermal Free Energies -1773.920518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2625 -1.0828 -0.0086 3.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2529 -124.5262 -128.9641 6.3694 -0.0724 0.0277

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