GENERAL INFO

Title: 000249380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9Cl2NO
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: -1245.46278164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8595 -0.2633 -0.3034 2.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0965 -75.0136 -65.5333 5.2478 -0.0539 2.0207

JOB |

Energies

Energy Value Units
SCF Done: -1245.46282262 Eh
Zero-point correction 0.139571 Eh
Thermal correction to Energy 0.150339 Eh
Thermal correction to Enthalpy 0.151283 Eh
Thermal correction to Gibbs Free Energy 0.099361 Eh
Sum of electronic and zero-point Energies -1245.323252 Eh
Sum of electronic and thermal Energies -1245.312484 Eh
Sum of electronic and thermal Enthalpies -1245.311540 Eh
Sum of electronic and thermal Free Energies -1245.363462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8688 -0.0669 -0.3245 2.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2712 -74.9624 -65.1501 5.6661 0.8972 0.2376

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