GENERAL INFO

Title: 000046630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 Cl 1 O 2
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: -1040.24100735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7415 -1.2302 2.1281 4.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6356 -91.9996 -94.2409 -4.9916 9.5887 2.1196

JOB |

Energies

Energy Value Units
SCF Done: -1040.24109140 Eh
Zero-point correction 0.281633 Eh
Thermal correction to Energy 0.296652 Eh
Thermal correction to Enthalpy 0.297596 Eh
Thermal correction to Gibbs Free Energy 0.238129 Eh
Sum of electronic and zero-point Energies -1039.959458 Eh
Sum of electronic and thermal Energies -1039.944439 Eh
Sum of electronic and thermal Enthalpies -1039.943495 Eh
Sum of electronic and thermal Free Energies -1040.002963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7328 1.6640 -1.8269 4.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5675 -93.1121 -93.1524 6.2714 -7.5415 2.4766

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