GENERAL INFO

Title: 000020902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14717
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: -1083.93398893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8670 -3.7764 0.3839 3.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0122 -81.3203 -84.6327 11.3056 -2.2160 -0.8216

JOB |

Energies

Energy Value Units
SCF Done: -1083.93400752 Eh
Zero-point correction 0.103210 Eh
Thermal correction to Energy 0.114675 Eh
Thermal correction to Enthalpy 0.115620 Eh
Thermal correction to Gibbs Free Energy 0.063776 Eh
Sum of electronic and zero-point Energies -1083.830798 Eh
Sum of electronic and thermal Energies -1083.819332 Eh
Sum of electronic and thermal Enthalpies -1083.818388 Eh
Sum of electronic and thermal Free Energies -1083.870232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1267 3.8910 -0.0445 3.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0186 -74.6428 -84.8768 11.1763 0.2501 -0.0147

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