GENERAL INFO

Title: 000235651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClNO5
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: -1198.33936650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2288 2.5227 -0.3414 4.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2334 -102.3295 -91.5214 -0.6496 1.4070 1.5718

JOB |

Energies

Energy Value Units
SCF Done: -1198.33936557 Eh
Zero-point correction 0.134347 Eh
Thermal correction to Energy 0.148325 Eh
Thermal correction to Enthalpy 0.149270 Eh
Thermal correction to Gibbs Free Energy 0.091453 Eh
Sum of electronic and zero-point Energies -1198.205019 Eh
Sum of electronic and thermal Energies -1198.191040 Eh
Sum of electronic and thermal Enthalpies -1198.190096 Eh
Sum of electronic and thermal Free Energies -1198.247912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0408 2.7493 -0.3139 4.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2991 -103.4913 -91.5921 -0.8427 1.4954 1.6474

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