GENERAL INFO

Title: 000280095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11ClN2O
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: -1297.98450890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2048 6.4834 -2.1044 6.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0316 -129.2557 -135.4925 3.0396 8.7022 8.0745

JOB |

Energies

Energy Value Units
SCF Done: -1297.98451337 Eh
Zero-point correction 0.232958 Eh
Thermal correction to Energy 0.250166 Eh
Thermal correction to Enthalpy 0.251110 Eh
Thermal correction to Gibbs Free Energy 0.186059 Eh
Sum of electronic and zero-point Energies -1297.751556 Eh
Sum of electronic and thermal Energies -1297.734348 Eh
Sum of electronic and thermal Enthalpies -1297.733403 Eh
Sum of electronic and thermal Free Energies -1297.798454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6275 -6.6716 -0.8722 6.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3667 -131.5835 -131.7274 -0.9844 -9.2694 -9.1755

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