GENERAL INFO

Title: 000247505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClN2O2
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: -1376.79104851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5485 1.7718 0.9992 6.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4626 -129.8814 -138.6604 5.6460 -1.7630 -3.5131

JOB |

Energies

Energy Value Units
SCF Done: -1376.79103049 Eh
Zero-point correction 0.304591 Eh
Thermal correction to Energy 0.324551 Eh
Thermal correction to Enthalpy 0.325495 Eh
Thermal correction to Gibbs Free Energy 0.252641 Eh
Sum of electronic and zero-point Energies -1376.486439 Eh
Sum of electronic and thermal Energies -1376.466479 Eh
Sum of electronic and thermal Enthalpies -1376.465535 Eh
Sum of electronic and thermal Free Energies -1376.538390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3815 2.3146 -0.9724 6.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9394 -137.9103 -129.7497 3.1431 -4.7461 -4.1020

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