GENERAL INFO

Title: 000229889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO4
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: -1146.46103353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1368 3.0285 -0.8043 3.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5207 -95.3281 -91.3991 -15.3439 -1.3863 3.4311

JOB |

Energies

Energy Value Units
SCF Done: -1146.46099041 Eh
Zero-point correction 0.172617 Eh
Thermal correction to Energy 0.186501 Eh
Thermal correction to Enthalpy 0.187446 Eh
Thermal correction to Gibbs Free Energy 0.127889 Eh
Sum of electronic and zero-point Energies -1146.288373 Eh
Sum of electronic and thermal Energies -1146.274489 Eh
Sum of electronic and thermal Enthalpies -1146.273545 Eh
Sum of electronic and thermal Free Energies -1146.333101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5667 2.2960 -1.5898 3.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5769 -86.8638 -93.5552 -12.7695 2.9089 2.9616

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