GENERAL INFO

Title: 000283831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6ClNO2
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: -1049.10679472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2669 -0.0387 0.1434 2.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2913 -75.9900 -88.8026 -9.2719 -0.7894 1.3113

JOB |

Energies

Energy Value Units
SCF Done: -1049.10681411 Eh
Zero-point correction 0.136945 Eh
Thermal correction to Energy 0.148015 Eh
Thermal correction to Enthalpy 0.148959 Eh
Thermal correction to Gibbs Free Energy 0.099040 Eh
Sum of electronic and zero-point Energies -1048.969869 Eh
Sum of electronic and thermal Energies -1048.958799 Eh
Sum of electronic and thermal Enthalpies -1048.957855 Eh
Sum of electronic and thermal Free Energies -1049.007774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2307 -0.4319 0.0037 2.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5163 -72.7317 -88.9376 -6.1495 0.0248 0.0178

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