GENERAL INFO

Title: 000257869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7ClN2O5
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: -1443.81404069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9935 -0.6062 -0.6618 4.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7235 -150.2181 -125.0396 -2.7944 -0.7887 -9.6137

JOB |

Energies

Energy Value Units
SCF Done: -1443.81403049 Eh
Zero-point correction 0.179959 Eh
Thermal correction to Energy 0.197683 Eh
Thermal correction to Enthalpy 0.198627 Eh
Thermal correction to Gibbs Free Energy 0.131319 Eh
Sum of electronic and zero-point Energies -1443.634072 Eh
Sum of electronic and thermal Energies -1443.616348 Eh
Sum of electronic and thermal Enthalpies -1443.615403 Eh
Sum of electronic and thermal Free Energies -1443.682711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0741 -0.0265 -0.3938 4.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9153 -151.1274 -122.4729 -4.9278 -0.8068 -4.3267

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