GENERAL INFO

Title: 000074089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41647
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: -1190.16488031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1531 0.0824 -0.0012 1.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9647 -63.9636 -59.7399 -5.1338 0.1660 0.1765

JOB |

Energies

Energy Value Units
SCF Done: -1190.16487425 Eh
Zero-point correction 0.121796 Eh
Thermal correction to Energy 0.131598 Eh
Thermal correction to Enthalpy 0.132542 Eh
Thermal correction to Gibbs Free Energy 0.084136 Eh
Sum of electronic and zero-point Energies -1190.043079 Eh
Sum of electronic and thermal Energies -1190.033276 Eh
Sum of electronic and thermal Enthalpies -1190.032332 Eh
Sum of electronic and thermal Free Energies -1190.080738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1495 -0.1232 0.0008 1.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8589 -64.4138 -59.7323 -6.2464 0.0087 -0.0027

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