GENERAL INFO

Title: 000149537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 Cl 2 N 3 O 3
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: -2196.05514591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2467 4.7820 1.0722 5.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6915 -227.6970 -186.9149 1.9514 -17.0097 4.7889

JOB |

Energies

Energy Value Units
SCF Done: -2196.05511651 Eh
Zero-point correction 0.368937 Eh
Thermal correction to Energy 0.398299 Eh
Thermal correction to Enthalpy 0.399243 Eh
Thermal correction to Gibbs Free Energy 0.304246 Eh
Sum of electronic and zero-point Energies -2195.686180 Eh
Sum of electronic and thermal Energies -2195.656817 Eh
Sum of electronic and thermal Enthalpies -2195.655873 Eh
Sum of electronic and thermal Free Energies -2195.750870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4155 4.6979 1.0755 5.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4536 -230.5026 -187.4737 3.0978 -17.5334 3.6854

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