GENERAL INFO

Title: 000017489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 2 N 1 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: -1359.83056514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3262 2.2054 -1.8622 3.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3502 -88.0073 -81.8224 10.2596 2.9981 2.9307

JOB |

Energies

Energy Value Units
SCF Done: -1359.83047755 Eh
Zero-point correction 0.170188 Eh
Thermal correction to Energy 0.183582 Eh
Thermal correction to Enthalpy 0.184526 Eh
Thermal correction to Gibbs Free Energy 0.126170 Eh
Sum of electronic and zero-point Energies -1359.660290 Eh
Sum of electronic and thermal Energies -1359.646896 Eh
Sum of electronic and thermal Enthalpies -1359.645952 Eh
Sum of electronic and thermal Free Energies -1359.704308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0436 3.3857 1.5070 3.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9431 -75.6011 -80.4539 0.0472 -0.0581 -3.4725

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