GENERAL INFO

Title: 000222369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129973
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: -1146.49006374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4253 -0.0844 -1.8425 4.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1226 -73.8750 -97.9145 0.7854 -8.7520 -1.7174

JOB |

Energies

Energy Value Units
SCF Done: -1146.49009145 Eh
Zero-point correction 0.170976 Eh
Thermal correction to Energy 0.185728 Eh
Thermal correction to Enthalpy 0.186672 Eh
Thermal correction to Gibbs Free Energy 0.126796 Eh
Sum of electronic and zero-point Energies -1146.319115 Eh
Sum of electronic and thermal Energies -1146.304364 Eh
Sum of electronic and thermal Enthalpies -1146.303420 Eh
Sum of electronic and thermal Free Energies -1146.363295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3796 0.2588 -1.9331 4.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6740 -73.7585 -98.0256 -0.2003 7.3274 1.4264

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