GENERAL INFO

Title: 000280070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8Cl2O2
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: -1265.27548398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7302 0.0007 0.0000 4.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8172 -74.0538 -65.5374 0.0010 0.0015 -3.9517

JOB |

Energies

Energy Value Units
SCF Done: -1265.27546678 Eh
Zero-point correction 0.126893 Eh
Thermal correction to Energy 0.136534 Eh
Thermal correction to Enthalpy 0.137478 Eh
Thermal correction to Gibbs Free Energy 0.089973 Eh
Sum of electronic and zero-point Energies -1265.148574 Eh
Sum of electronic and thermal Energies -1265.138933 Eh
Sum of electronic and thermal Enthalpies -1265.137989 Eh
Sum of electronic and thermal Free Energies -1265.185494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7302 0.0000 -0.0001 4.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5605 -73.1657 -66.4245 0.0001 -0.0005 -4.7309

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