GENERAL INFO

Title: 000041343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1111.77412362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6171 0.1600 -0.4862 2.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0415 -80.8996 -104.2359 5.2377 -1.9675 -6.4328

JOB |

Energies

Energy Value Units
SCF Done: -1111.77412936 Eh
Zero-point correction 0.215472 Eh
Thermal correction to Energy 0.231437 Eh
Thermal correction to Enthalpy 0.232381 Eh
Thermal correction to Gibbs Free Energy 0.170629 Eh
Sum of electronic and zero-point Energies -1111.558657 Eh
Sum of electronic and thermal Energies -1111.542692 Eh
Sum of electronic and thermal Enthalpies -1111.541748 Eh
Sum of electronic and thermal Free Energies -1111.603500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5935 0.3811 -0.4894 2.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4770 -79.7770 -104.6292 3.8613 -1.6016 -5.6642

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