GENERAL INFO

Title: 000017286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11827
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: -1083.94094369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7912 0.2616 1.1761 3.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0607 -79.4291 -83.4929 10.4357 -2.8783 -6.9204

JOB |

Energies

Energy Value Units
SCF Done: -1083.94094605 Eh
Zero-point correction 0.103281 Eh
Thermal correction to Energy 0.114643 Eh
Thermal correction to Enthalpy 0.115587 Eh
Thermal correction to Gibbs Free Energy 0.064473 Eh
Sum of electronic and zero-point Energies -1083.837665 Eh
Sum of electronic and thermal Energies -1083.826303 Eh
Sum of electronic and thermal Enthalpies -1083.825359 Eh
Sum of electronic and thermal Free Energies -1083.876474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6832 -0.4993 1.3383 3.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7708 -78.7680 -83.2258 10.4848 3.5276 6.5433

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