GENERAL INFO

Title: 000289551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClO5
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: -1298.88970960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4421 1.2938 0.1839 3.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2719 -108.3318 -112.3185 3.9542 -11.7061 -3.9584

JOB |

Energies

Energy Value Units
SCF Done: -1298.88973132 Eh
Zero-point correction 0.207249 Eh
Thermal correction to Energy 0.225265 Eh
Thermal correction to Enthalpy 0.226209 Eh
Thermal correction to Gibbs Free Energy 0.160477 Eh
Sum of electronic and zero-point Energies -1298.682483 Eh
Sum of electronic and thermal Energies -1298.664467 Eh
Sum of electronic and thermal Enthalpies -1298.663523 Eh
Sum of electronic and thermal Free Energies -1298.729255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1051 1.9579 -0.2859 3.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9351 -105.8292 -112.9633 -7.0512 -9.8937 5.8490

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