GENERAL INFO

Title: 000260028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2Cl2O2
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: -1261.66868189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8593 -3.8356 0.0002 4.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8318 -61.3204 -64.7859 6.7597 -0.0004 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1261.66868653 Eh
Zero-point correction 0.058133 Eh
Thermal correction to Energy 0.066201 Eh
Thermal correction to Enthalpy 0.067145 Eh
Thermal correction to Gibbs Free Energy 0.023939 Eh
Sum of electronic and zero-point Energies -1261.610554 Eh
Sum of electronic and thermal Energies -1261.602486 Eh
Sum of electronic and thermal Enthalpies -1261.601542 Eh
Sum of electronic and thermal Free Energies -1261.644748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8177 -3.8555 -0.0002 4.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8691 -60.8585 -64.7859 -9.0341 -0.0005 -0.0007

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