GENERAL INFO

Title: 000298520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4ClNO3
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: -1046.82473552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3597 0.1941 0.0027 4.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4382 -74.1076 -81.2289 -5.2307 -0.0103 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1046.82474861 Eh
Zero-point correction 0.106015 Eh
Thermal correction to Energy 0.116235 Eh
Thermal correction to Enthalpy 0.117180 Eh
Thermal correction to Gibbs Free Energy 0.068942 Eh
Sum of electronic and zero-point Energies -1046.718734 Eh
Sum of electronic and thermal Energies -1046.708513 Eh
Sum of electronic and thermal Enthalpies -1046.707569 Eh
Sum of electronic and thermal Free Energies -1046.755806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3641 -0.0055 0.0027 4.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9557 -73.7109 -81.2292 -4.2376 0.0106 -0.0018

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