GENERAL INFO

Title: 000070202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 2 N 1 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: -1284.68569864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1480 4.0670 -0.4869 5.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5203 -75.5601 -76.9813 -2.7450 -0.3006 2.0002

JOB |

Energies

Energy Value Units
SCF Done: -1284.68570115 Eh
Zero-point correction 0.165655 Eh
Thermal correction to Energy 0.177983 Eh
Thermal correction to Enthalpy 0.178928 Eh
Thermal correction to Gibbs Free Energy 0.125666 Eh
Sum of electronic and zero-point Energies -1284.520046 Eh
Sum of electronic and thermal Energies -1284.507718 Eh
Sum of electronic and thermal Enthalpies -1284.506773 Eh
Sum of electronic and thermal Free Energies -1284.560035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1932 4.0413 0.2577 5.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2494 -76.0577 -76.6594 1.1593 -0.2335 -2.5915

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