GENERAL INFO

Title: 000234022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO4
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: -1108.37546015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5632 -2.6154 -0.4233 3.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2722 -85.5121 -91.2965 2.8637 8.8751 1.6456

JOB |

Energies

Energy Value Units
SCF Done: -1108.37544285 Eh
Zero-point correction 0.166802 Eh
Thermal correction to Energy 0.180023 Eh
Thermal correction to Enthalpy 0.180967 Eh
Thermal correction to Gibbs Free Energy 0.125446 Eh
Sum of electronic and zero-point Energies -1108.208641 Eh
Sum of electronic and thermal Energies -1108.195420 Eh
Sum of electronic and thermal Enthalpies -1108.194476 Eh
Sum of electronic and thermal Free Energies -1108.249997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5948 -2.5001 -0.7786 3.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9587 -85.1763 -89.8473 0.1553 9.0332 2.8278

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