GENERAL INFO

Title: 000212322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15ClN2O2
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: -1375.53452931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0347 0.7003 -0.6853 1.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1421 -148.9108 -119.4725 11.1775 -8.2457 5.4960

JOB |

Energies

Energy Value Units
SCF Done: -1375.53454268 Eh
Zero-point correction 0.284623 Eh
Thermal correction to Energy 0.302751 Eh
Thermal correction to Enthalpy 0.303696 Eh
Thermal correction to Gibbs Free Energy 0.237594 Eh
Sum of electronic and zero-point Energies -1375.249920 Eh
Sum of electronic and thermal Energies -1375.231791 Eh
Sum of electronic and thermal Enthalpies -1375.230847 Eh
Sum of electronic and thermal Free Energies -1375.296949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8440 1.1188 0.2578 1.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9220 -140.2302 -124.8329 -15.1316 -12.1315 -2.6235

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