GENERAL INFO

Title: 000134796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 2 N 1 O 3
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: -1660.82934177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9890 0.9983 0.8042 4.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3247 -117.3464 -115.8442 -5.5769 -6.5656 1.6462

JOB |

Energies

Energy Value Units
SCF Done: -1660.82932748 Eh
Zero-point correction 0.163382 Eh
Thermal correction to Energy 0.178886 Eh
Thermal correction to Enthalpy 0.179830 Eh
Thermal correction to Gibbs Free Energy 0.117592 Eh
Sum of electronic and zero-point Energies -1660.665946 Eh
Sum of electronic and thermal Energies -1660.650442 Eh
Sum of electronic and thermal Enthalpies -1660.649498 Eh
Sum of electronic and thermal Free Energies -1660.711736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9494 -1.0998 -0.8653 4.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8214 -117.4554 -115.9968 6.6901 7.4608 1.4952

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