GENERAL INFO

Title: 000241496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClO3
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: -1073.70342459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1996 -3.7137 1.2621 5.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5502 -85.8490 -94.6209 -6.1914 2.8089 3.6783

JOB |

Energies

Energy Value Units
SCF Done: -1073.70337424 Eh
Zero-point correction 0.212925 Eh
Thermal correction to Energy 0.226968 Eh
Thermal correction to Enthalpy 0.227913 Eh
Thermal correction to Gibbs Free Energy 0.169251 Eh
Sum of electronic and zero-point Energies -1073.490449 Eh
Sum of electronic and thermal Energies -1073.476406 Eh
Sum of electronic and thermal Enthalpies -1073.475462 Eh
Sum of electronic and thermal Free Energies -1073.534124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3056 4.3311 -1.8248 5.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1340 -83.2119 -93.3682 7.4052 -6.1117 1.4794

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