GENERAL INFO

Title: 000261523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11ClN2O2
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: -1373.07406291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6484 -0.5448 1.0028 4.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8364 -132.7069 -134.8538 15.9763 -17.0481 -4.7062

JOB |

Energies

Energy Value Units
SCF Done: -1373.07402419 Eh
Zero-point correction 0.236861 Eh
Thermal correction to Energy 0.254740 Eh
Thermal correction to Enthalpy 0.255684 Eh
Thermal correction to Gibbs Free Energy 0.187751 Eh
Sum of electronic and zero-point Energies -1372.837163 Eh
Sum of electronic and thermal Energies -1372.819284 Eh
Sum of electronic and thermal Enthalpies -1372.818340 Eh
Sum of electronic and thermal Free Energies -1372.886273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6693 1.0511 -0.0447 4.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6232 -128.9708 -138.3725 -23.9809 0.0082 0.1855

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