GENERAL INFO

Title: 000152673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98603
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: -1123.17900618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9417 4.0144 -2.2851 6.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3468 -87.6904 -90.1238 -6.2623 -8.5583 -1.0824

JOB |

Energies

Energy Value Units
SCF Done: -1123.17898921 Eh
Zero-point correction 0.130992 Eh
Thermal correction to Energy 0.143718 Eh
Thermal correction to Enthalpy 0.144662 Eh
Thermal correction to Gibbs Free Energy 0.088763 Eh
Sum of electronic and zero-point Energies -1123.047998 Eh
Sum of electronic and thermal Energies -1123.035271 Eh
Sum of electronic and thermal Enthalpies -1123.034327 Eh
Sum of electronic and thermal Free Energies -1123.090226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0293 -4.0290 -2.0988 6.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1807 -88.0608 -89.9103 -7.7459 7.6010 1.2115

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