GENERAL INFO

Title: 000266009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15ClN2O2
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: -1489.66735625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5409 0.6977 -3.0569 3.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0668 -154.6459 -151.4005 -5.8378 -6.8936 7.9847

JOB |

Energies

Energy Value Units
SCF Done: -1489.66743326 Eh
Zero-point correction 0.299671 Eh
Thermal correction to Energy 0.320148 Eh
Thermal correction to Enthalpy 0.321092 Eh
Thermal correction to Gibbs Free Energy 0.247105 Eh
Sum of electronic and zero-point Energies -1489.367762 Eh
Sum of electronic and thermal Energies -1489.347285 Eh
Sum of electronic and thermal Enthalpies -1489.346341 Eh
Sum of electronic and thermal Free Energies -1489.420328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2075 0.8154 -3.1755 3.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0205 -147.8707 -152.5334 9.9964 10.3738 0.7587

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