GENERAL INFO

Title: 000153329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 1 N 7 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: -1226.18045567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5802 -3.6512 -0.9341 4.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0176 -102.0458 -96.4428 7.9962 11.1339 1.5612

JOB |

Energies

Energy Value Units
SCF Done: -1226.18043836 Eh
Zero-point correction 0.166206 Eh
Thermal correction to Energy 0.181843 Eh
Thermal correction to Enthalpy 0.182787 Eh
Thermal correction to Gibbs Free Energy 0.122653 Eh
Sum of electronic and zero-point Energies -1226.014233 Eh
Sum of electronic and thermal Energies -1225.998595 Eh
Sum of electronic and thermal Enthalpies -1225.997651 Eh
Sum of electronic and thermal Free Energies -1226.057786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7301 3.1466 1.9520 4.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2809 -95.6711 -101.8056 15.5905 -2.5377 -3.8859

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