GENERAL INFO

Title: 000236291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClN2O4
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: -1177.17532456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0933 -1.0423 -0.1869 1.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4804 -90.2453 -91.5037 1.5581 0.5524 0.2227

JOB |

Energies

Energy Value Units
SCF Done: -1177.17531232 Eh
Zero-point correction 0.124265 Eh
Thermal correction to Energy 0.137611 Eh
Thermal correction to Enthalpy 0.138555 Eh
Thermal correction to Gibbs Free Energy 0.081427 Eh
Sum of electronic and zero-point Energies -1177.051047 Eh
Sum of electronic and thermal Energies -1177.037702 Eh
Sum of electronic and thermal Enthalpies -1177.036757 Eh
Sum of electronic and thermal Free Energies -1177.093885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0731 -1.0792 0.0005 1.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3290 -89.8003 -91.5402 -2.3564 -0.0406 -0.0648

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