GENERAL INFO

Title: 000039135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26473
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: -1123.18188807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6758 2.7578 -0.9701 3.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4779 -89.9976 -90.8926 0.9293 7.6369 -3.6143

JOB |

Energies

Energy Value Units
SCF Done: -1123.18188828 Eh
Zero-point correction 0.130677 Eh
Thermal correction to Energy 0.143919 Eh
Thermal correction to Enthalpy 0.144863 Eh
Thermal correction to Gibbs Free Energy 0.088961 Eh
Sum of electronic and zero-point Energies -1123.051211 Eh
Sum of electronic and thermal Energies -1123.037969 Eh
Sum of electronic and thermal Enthalpies -1123.037025 Eh
Sum of electronic and thermal Free Energies -1123.092928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6741 -2.5074 -1.5038 3.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6088 -91.7531 -89.9187 1.5929 -7.5833 3.2731

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