GENERAL INFO

Title: 000137834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -506.895984936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9178 -1.2412 1.1615 1.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0918 -81.3685 -76.1766 -1.1984 0.8508 4.4647

JOB |

Energies

Energy Value Units
SCF Done: -506.896050909 Eh
Zero-point correction 0.308470 Eh
Thermal correction to Energy 0.322441 Eh
Thermal correction to Enthalpy 0.323385 Eh
Thermal correction to Gibbs Free Energy 0.269749 Eh
Sum of electronic and zero-point Energies -506.587581 Eh
Sum of electronic and thermal Energies -506.573610 Eh
Sum of electronic and thermal Enthalpies -506.572666 Eh
Sum of electronic and thermal Free Energies -506.626302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9367 -1.3774 -0.9787 1.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1046 -82.3967 -75.0552 1.3472 0.6251 -3.5929

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