GENERAL INFO

Title: 000253982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl2NO2
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: -1701.16297409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3061 1.8817 -2.2008 3.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0441 -133.0714 -133.8718 16.4284 14.3353 -1.5245

JOB |

Energies

Energy Value Units
SCF Done: -1701.16298928 Eh
Zero-point correction 0.199951 Eh
Thermal correction to Energy 0.217397 Eh
Thermal correction to Enthalpy 0.218341 Eh
Thermal correction to Gibbs Free Energy 0.153421 Eh
Sum of electronic and zero-point Energies -1700.963038 Eh
Sum of electronic and thermal Energies -1700.945592 Eh
Sum of electronic and thermal Enthalpies -1700.944648 Eh
Sum of electronic and thermal Free Energies -1701.009569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1401 -1.7360 -2.4031 3.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7084 -131.1379 -134.7512 20.1993 -11.1012 1.2480

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