GENERAL INFO

Title: 000069822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -583.214434371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -3.6851 -0.0541 3.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5781 -86.6481 -82.7819 -0.0035 -0.0405 -0.0629

JOB |

Energies

Energy Value Units
SCF Done: -583.214436431 Eh
Zero-point correction 0.333863 Eh
Thermal correction to Energy 0.351645 Eh
Thermal correction to Enthalpy 0.352589 Eh
Thermal correction to Gibbs Free Energy 0.285789 Eh
Sum of electronic and zero-point Energies -582.880573 Eh
Sum of electronic and thermal Energies -582.862791 Eh
Sum of electronic and thermal Enthalpies -582.861847 Eh
Sum of electronic and thermal Free Energies -582.928647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 3.6855 -0.0061 3.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5781 -86.7094 -82.7808 -0.0025 0.0414 -0.0029

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