GENERAL INFO

Title: 000240053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152765
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: -1108.41202895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8055 -5.4391 -0.6417 6.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9336 -84.2819 -88.9430 1.4209 1.0814 0.7161

JOB |

Energies

Energy Value Units
SCF Done: -1108.41205255 Eh
Zero-point correction 0.165239 Eh
Thermal correction to Energy 0.178614 Eh
Thermal correction to Enthalpy 0.179558 Eh
Thermal correction to Gibbs Free Energy 0.124928 Eh
Sum of electronic and zero-point Energies -1108.246813 Eh
Sum of electronic and thermal Energies -1108.233439 Eh
Sum of electronic and thermal Enthalpies -1108.232495 Eh
Sum of electronic and thermal Free Energies -1108.287125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2629 6.0225 0.0014 6.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7325 -81.6259 -89.1430 1.6741 0.0132 0.0196

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