GENERAL INFO

Title: 000276341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191864
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: -1261.68015011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0346 0.0034 0.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3491 -61.1767 -61.7332 -0.0001 -0.0166 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1261.68015011 Eh
Zero-point correction 0.058108 Eh
Thermal correction to Energy 0.066354 Eh
Thermal correction to Enthalpy 0.067298 Eh
Thermal correction to Gibbs Free Energy 0.023659 Eh
Sum of electronic and zero-point Energies -1261.622042 Eh
Sum of electronic and thermal Energies -1261.613796 Eh
Sum of electronic and thermal Enthalpies -1261.612852 Eh
Sum of electronic and thermal Free Energies -1261.656491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0347 -0.0034 0.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3491 -61.1455 -61.7332 -0.0004 0.0150 -0.0042

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