GENERAL INFO

Title: 000151933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 1 O 5
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: -1070.56538053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3413 -1.0924 -0.4883 3.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8162 -79.0092 -82.0583 9.0909 1.7907 5.6118

JOB |

Energies

Energy Value Units
SCF Done: -1070.56538403 Eh
Zero-point correction 0.174176 Eh
Thermal correction to Energy 0.188207 Eh
Thermal correction to Enthalpy 0.189151 Eh
Thermal correction to Gibbs Free Energy 0.131968 Eh
Sum of electronic and zero-point Energies -1070.391208 Eh
Sum of electronic and thermal Energies -1070.377177 Eh
Sum of electronic and thermal Enthalpies -1070.376233 Eh
Sum of electronic and thermal Free Energies -1070.433416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1581 1.2561 1.0216 3.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3259 -78.8468 -81.2525 -7.5614 -0.4093 6.7330

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