GENERAL INFO

Title: 000094032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 2 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: -1190.15607120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0374 0.2518 -0.4813 0.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9374 -61.3466 -62.7123 -4.3139 5.7078 -5.7251

JOB |

Energies

Energy Value Units
SCF Done: -1190.15609368 Eh
Zero-point correction 0.121011 Eh
Thermal correction to Energy 0.130894 Eh
Thermal correction to Enthalpy 0.131838 Eh
Thermal correction to Gibbs Free Energy 0.083724 Eh
Sum of electronic and zero-point Energies -1190.035082 Eh
Sum of electronic and thermal Energies -1190.025199 Eh
Sum of electronic and thermal Enthalpies -1190.024255 Eh
Sum of electronic and thermal Free Energies -1190.072370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0930 0.1215 -0.5224 0.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6946 -63.7912 -61.6169 -3.0686 7.1198 -5.6197

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