GENERAL INFO

Title: 000078205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 1 O 4
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: -1123.18772190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3760 -0.0042 2.3938 2.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1881 -79.4677 -88.3831 0.0011 2.0122 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -1123.18771367 Eh
Zero-point correction 0.131422 Eh
Thermal correction to Energy 0.143329 Eh
Thermal correction to Enthalpy 0.144273 Eh
Thermal correction to Gibbs Free Energy 0.090273 Eh
Sum of electronic and zero-point Energies -1123.056292 Eh
Sum of electronic and thermal Energies -1123.044385 Eh
Sum of electronic and thermal Enthalpies -1123.043440 Eh
Sum of electronic and thermal Free Energies -1123.097441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2313 -2.4713 0.0201 2.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8748 -88.0299 -79.4679 -5.2402 0.0456 0.0772

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