GENERAL INFO

Title: 000044096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 O 1
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: -1038.72157231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7696 0.2922 -1.2431 3.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7441 -97.4987 -90.0115 -0.3896 0.5434 -2.6807

JOB |

Energies

Energy Value Units
SCF Done: -1038.72163229 Eh
Zero-point correction 0.242861 Eh
Thermal correction to Energy 0.257386 Eh
Thermal correction to Enthalpy 0.258330 Eh
Thermal correction to Gibbs Free Energy 0.200183 Eh
Sum of electronic and zero-point Energies -1038.478771 Eh
Sum of electronic and thermal Energies -1038.464247 Eh
Sum of electronic and thermal Enthalpies -1038.463302 Eh
Sum of electronic and thermal Free Energies -1038.521449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7717 0.0958 -1.2649 3.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8051 -98.2532 -89.1755 -0.2519 1.0735 -0.9568

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