GENERAL INFO

Title: 000130409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 1 N 1 O 2
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: -1049.09986574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6766 4.0249 -0.4292 4.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1186 -81.4548 -90.5613 -0.7632 -0.7515 3.7174

JOB |

Energies

Energy Value Units
SCF Done: -1049.09987491 Eh
Zero-point correction 0.136349 Eh
Thermal correction to Energy 0.147592 Eh
Thermal correction to Enthalpy 0.148537 Eh
Thermal correction to Gibbs Free Energy 0.098020 Eh
Sum of electronic and zero-point Energies -1048.963526 Eh
Sum of electronic and thermal Energies -1048.952283 Eh
Sum of electronic and thermal Enthalpies -1048.951338 Eh
Sum of electronic and thermal Free Energies -1049.001855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7882 4.0050 -0.4248 4.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6277 -80.7872 -90.5622 0.5853 -0.7741 3.7385

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