GENERAL INFO

Title: 000269142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9ClN2O2
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: -1295.77705152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3587 -3.4271 0.0009 7.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9974 -122.7499 -118.8936 11.0818 -0.0036 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1295.77705160 Eh
Zero-point correction 0.203444 Eh
Thermal correction to Energy 0.218358 Eh
Thermal correction to Enthalpy 0.219302 Eh
Thermal correction to Gibbs Free Energy 0.159881 Eh
Sum of electronic and zero-point Energies -1295.573607 Eh
Sum of electronic and thermal Energies -1295.558693 Eh
Sum of electronic and thermal Enthalpies -1295.557749 Eh
Sum of electronic and thermal Free Energies -1295.617171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3570 -3.4302 0.0009 7.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9359 -121.5181 -118.8936 12.4932 -0.0044 0.0019

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