GENERAL INFO

Title: 000177763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -1083.93364499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4370 0.6062 -0.0122 0.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3511 -81.5957 -79.7020 -1.9720 -0.1762 0.0323

JOB |

Energies

Energy Value Units
SCF Done: -1083.93359070 Eh
Zero-point correction 0.102571 Eh
Thermal correction to Energy 0.113714 Eh
Thermal correction to Enthalpy 0.114658 Eh
Thermal correction to Gibbs Free Energy 0.064711 Eh
Sum of electronic and zero-point Energies -1083.831020 Eh
Sum of electronic and thermal Energies -1083.819877 Eh
Sum of electronic and thermal Enthalpies -1083.818933 Eh
Sum of electronic and thermal Free Energies -1083.868879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1003 -0.7407 0.0032 0.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8550 -88.3859 -79.6985 10.0168 0.0074 -0.0086

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