GENERAL INFO

Title: 000111999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88269
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: -583.210512238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7180 0.7980 -1.7184 2.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4245 -89.8543 -82.5202 5.6347 -1.7072 2.7705

JOB |

Energies

Energy Value Units
SCF Done: -583.210438992 Eh
Zero-point correction 0.332238 Eh
Thermal correction to Energy 0.349920 Eh
Thermal correction to Enthalpy 0.350864 Eh
Thermal correction to Gibbs Free Energy 0.284950 Eh
Sum of electronic and zero-point Energies -582.878201 Eh
Sum of electronic and thermal Energies -582.860519 Eh
Sum of electronic and thermal Enthalpies -582.859575 Eh
Sum of electronic and thermal Free Energies -582.925489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7062 -0.9017 1.6783 2.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0731 -89.6650 -81.9929 -5.9929 1.2175 1.9038

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