GENERAL INFO

Title: 000106668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 2 N 2 O 2
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: -1683.92419722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0128 -0.5300 3.0706 3.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9117 -133.5251 -128.3960 -3.9661 3.6998 0.1734

JOB |

Energies

Energy Value Units
SCF Done: -1683.92417837 Eh
Zero-point correction 0.269759 Eh
Thermal correction to Energy 0.290425 Eh
Thermal correction to Enthalpy 0.291370 Eh
Thermal correction to Gibbs Free Energy 0.218660 Eh
Sum of electronic and zero-point Energies -1683.654419 Eh
Sum of electronic and thermal Energies -1683.633753 Eh
Sum of electronic and thermal Enthalpies -1683.632809 Eh
Sum of electronic and thermal Free Energies -1683.705518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0668 -2.1680 -2.2373 3.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9454 -129.3739 -130.9143 -5.6682 0.8489 2.9717

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