GENERAL INFO

Title: 000234686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClO2
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: -1115.12998402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7016 0.7580 0.1891 1.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7092 -102.6698 -105.4053 3.6916 -4.5269 -2.2903

JOB |

Energies

Energy Value Units
SCF Done: -1115.12992700 Eh
Zero-point correction 0.270307 Eh
Thermal correction to Energy 0.286187 Eh
Thermal correction to Enthalpy 0.287131 Eh
Thermal correction to Gibbs Free Energy 0.226894 Eh
Sum of electronic and zero-point Energies -1114.859620 Eh
Sum of electronic and thermal Energies -1114.843740 Eh
Sum of electronic and thermal Enthalpies -1114.842796 Eh
Sum of electronic and thermal Free Energies -1114.903033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7481 -0.5935 -0.3135 1.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6566 -101.1491 -105.8469 -5.1987 4.1061 -2.2015

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