GENERAL INFO

Title: 000219920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11Cl2NO
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: -1284.70098686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6265 0.1077 -1.8548 3.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0446 -78.8436 -76.7405 1.4512 0.9952 3.2800

JOB |

Energies

Energy Value Units
SCF Done: -1284.70093313 Eh
Zero-point correction 0.166134 Eh
Thermal correction to Energy 0.178548 Eh
Thermal correction to Enthalpy 0.179492 Eh
Thermal correction to Gibbs Free Energy 0.123094 Eh
Sum of electronic and zero-point Energies -1284.534799 Eh
Sum of electronic and thermal Energies -1284.522385 Eh
Sum of electronic and thermal Enthalpies -1284.521441 Eh
Sum of electronic and thermal Free Energies -1284.577839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1608 -0.2369 -2.3717 3.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2593 -77.2312 -79.3939 1.0550 2.0695 3.8906

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