GENERAL INFO

Title: 000238664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5ClO5
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: -990.919375920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0342 2.8997 2.2153 3.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8203 -65.3016 -64.4738 -5.6918 5.2986 1.0981

JOB |

Energies

Energy Value Units
SCF Done: -990.919360225 Eh
Zero-point correction 0.095674 Eh
Thermal correction to Energy 0.106534 Eh
Thermal correction to Enthalpy 0.107478 Eh
Thermal correction to Gibbs Free Energy 0.057694 Eh
Sum of electronic and zero-point Energies -990.823686 Eh
Sum of electronic and thermal Energies -990.812826 Eh
Sum of electronic and thermal Enthalpies -990.811882 Eh
Sum of electronic and thermal Free Energies -990.861666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0167 -2.2508 -2.8786 3.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4323 -65.0355 -64.2843 6.4383 -3.7013 1.4075

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