GENERAL INFO

Title: 000024368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Cl 2 N 2 O 1
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: -1416.02584677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2811 0.2982 1.4613 1.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0820 -91.2602 -95.3317 0.0498 3.0064 6.8802

JOB |

Energies

Energy Value Units
SCF Done: -1416.02582777 Eh
Zero-point correction 0.191687 Eh
Thermal correction to Energy 0.207174 Eh
Thermal correction to Enthalpy 0.208118 Eh
Thermal correction to Gibbs Free Energy 0.146027 Eh
Sum of electronic and zero-point Energies -1415.834141 Eh
Sum of electronic and thermal Energies -1415.818654 Eh
Sum of electronic and thermal Enthalpies -1415.817709 Eh
Sum of electronic and thermal Free Energies -1415.879801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1940 -0.3054 1.4740 1.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6841 -96.8087 -89.1563 -0.8084 2.5533 5.8554

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