GENERAL INFO

Title: 000255582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClNO3
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: -1048.03307170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1323 0.9312 2.5134 4.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2292 -83.6229 -82.4833 6.4542 -3.5099 -7.2542

JOB |

Energies

Energy Value Units
SCF Done: -1048.03307000 Eh
Zero-point correction 0.125810 Eh
Thermal correction to Energy 0.138016 Eh
Thermal correction to Enthalpy 0.138961 Eh
Thermal correction to Gibbs Free Energy 0.085134 Eh
Sum of electronic and zero-point Energies -1047.907260 Eh
Sum of electronic and thermal Energies -1047.895054 Eh
Sum of electronic and thermal Enthalpies -1047.894109 Eh
Sum of electronic and thermal Free Energies -1047.947936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0054 -0.9847 2.6445 4.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2101 -83.3173 -82.8775 6.6762 4.7293 6.7376

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