GENERAL INFO

Title: 000271552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClNO4
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: -1123.19983241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0865 4.2918 -2.2004 4.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2061 -88.0441 -90.1326 -2.5975 -2.4444 -1.6767

JOB |

Energies

Energy Value Units
SCF Done: -1123.19982923 Eh
Zero-point correction 0.131475 Eh
Thermal correction to Energy 0.144125 Eh
Thermal correction to Enthalpy 0.145070 Eh
Thermal correction to Gibbs Free Energy 0.089981 Eh
Sum of electronic and zero-point Energies -1123.068354 Eh
Sum of electronic and thermal Energies -1123.055704 Eh
Sum of electronic and thermal Enthalpies -1123.054760 Eh
Sum of electronic and thermal Free Energies -1123.109848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1145 -4.6045 -1.4334 4.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6794 -87.0748 -90.3224 -3.6646 2.7662 1.2691

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