GENERAL INFO

Title: 000118128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 1 O 3
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: -920.312428626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2563 0.2013 -1.4498 2.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0861 -76.5580 -64.1801 8.2407 -3.0091 0.2747

JOB |

Energies

Energy Value Units
SCF Done: -920.312356082 Eh
Zero-point correction 0.165626 Eh
Thermal correction to Energy 0.177235 Eh
Thermal correction to Enthalpy 0.178179 Eh
Thermal correction to Gibbs Free Energy 0.126182 Eh
Sum of electronic and zero-point Energies -920.146730 Eh
Sum of electronic and thermal Energies -920.135122 Eh
Sum of electronic and thermal Enthalpies -920.134177 Eh
Sum of electronic and thermal Free Energies -920.186174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2463 0.0085 1.4806 2.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1782 -74.8192 -64.5809 -9.6823 -2.5043 0.3256

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