GENERAL INFO

Title: 000104317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 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: -1241.83941077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4850 2.6019 -0.0004 2.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5297 -65.7587 -66.5244 6.0687 -0.0008 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1241.83933979 Eh
Zero-point correction 0.071234 Eh
Thermal correction to Energy 0.079111 Eh
Thermal correction to Enthalpy 0.080055 Eh
Thermal correction to Gibbs Free Energy 0.037720 Eh
Sum of electronic and zero-point Energies -1241.768106 Eh
Sum of electronic and thermal Energies -1241.760229 Eh
Sum of electronic and thermal Enthalpies -1241.759284 Eh
Sum of electronic and thermal Free Energies -1241.801620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1523 2.7652 0.0002 2.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8797 -65.5863 -66.5243 -5.1746 0.0006 0.0001

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