GENERAL INFO

Title: 000242708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145840
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: -1284.70233659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6958 0.6006 1.5958 3.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5303 -76.1887 -79.8405 0.9099 0.7160 2.3313

JOB |

Energies

Energy Value Units
SCF Done: -1284.70228286 Eh
Zero-point correction 0.165758 Eh
Thermal correction to Energy 0.178111 Eh
Thermal correction to Enthalpy 0.179056 Eh
Thermal correction to Gibbs Free Energy 0.124541 Eh
Sum of electronic and zero-point Energies -1284.536525 Eh
Sum of electronic and thermal Energies -1284.524172 Eh
Sum of electronic and thermal Enthalpies -1284.523227 Eh
Sum of electronic and thermal Free Energies -1284.577742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0871 -1.7448 -1.6654 3.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4539 -75.1676 -81.4717 -2.1173 -2.4179 -0.9793

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