GENERAL INFO

Title: 000276223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3Cl2NO
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: -1241.78484604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.2901 -0.0003 2.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6705 -73.2558 -66.5075 -0.0010 -0.0001 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1241.78484603 Eh
Zero-point correction 0.071138 Eh
Thermal correction to Energy 0.078908 Eh
Thermal correction to Enthalpy 0.079853 Eh
Thermal correction to Gibbs Free Energy 0.037616 Eh
Sum of electronic and zero-point Energies -1241.713709 Eh
Sum of electronic and thermal Energies -1241.705938 Eh
Sum of electronic and thermal Enthalpies -1241.704993 Eh
Sum of electronic and thermal Free Energies -1241.747230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2901 0.0003 2.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6706 -74.6923 -66.5075 0.0000 -0.0001 0.0007

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