GENERAL INFO

Title: 000230274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15Cl2N3O3
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: -1889.30619137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1533 -0.5756 0.7235 6.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1928 -155.7155 -158.3122 2.1444 -1.3070 9.5551

JOB |

Energies

Energy Value Units
SCF Done: -1889.30617964 Eh
Zero-point correction 0.285221 Eh
Thermal correction to Energy 0.306907 Eh
Thermal correction to Enthalpy 0.307851 Eh
Thermal correction to Gibbs Free Energy 0.230389 Eh
Sum of electronic and zero-point Energies -1889.020959 Eh
Sum of electronic and thermal Energies -1888.999272 Eh
Sum of electronic and thermal Enthalpies -1888.998328 Eh
Sum of electronic and thermal Free Energies -1889.075790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2072 -0.3877 -0.1763 6.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2747 -166.1815 -147.3746 -1.3088 0.0632 -0.6311

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