GENERAL INFO

Title: 000217689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11BrClNO2
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: -1331.88460930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6224 -2.4147 -1.2917 2.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8527 -138.9673 -140.0348 -2.1257 -3.7403 2.3305

JOB |

Energies

Energy Value Units
SCF Done: -1331.88459319 Eh
Zero-point correction 0.234757 Eh
Thermal correction to Energy 0.253394 Eh
Thermal correction to Enthalpy 0.254339 Eh
Thermal correction to Gibbs Free Energy 0.185657 Eh
Sum of electronic and zero-point Energies -1331.649837 Eh
Sum of electronic and thermal Energies -1331.631199 Eh
Sum of electronic and thermal Enthalpies -1331.630255 Eh
Sum of electronic and thermal Free Energies -1331.698936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8594 2.6697 0.1559 2.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8499 -134.7461 -142.0744 1.6629 1.3712 0.7100

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