GENERAL INFO

Title: 000079287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51471
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: -1083.93659760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2159 -3.0376 1.3415 4.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3567 -67.8008 -84.4030 5.9341 0.1305 6.7153

JOB |

Energies

Energy Value Units
SCF Done: -1083.93658968 Eh
Zero-point correction 0.103066 Eh
Thermal correction to Energy 0.114455 Eh
Thermal correction to Enthalpy 0.115399 Eh
Thermal correction to Gibbs Free Energy 0.064267 Eh
Sum of electronic and zero-point Energies -1083.833524 Eh
Sum of electronic and thermal Energies -1083.822135 Eh
Sum of electronic and thermal Enthalpies -1083.821190 Eh
Sum of electronic and thermal Free Energies -1083.872323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2379 3.7863 1.4229 4.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2416 -65.3997 -84.6313 -0.9852 1.2596 -6.1745

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