GENERAL INFO

Title: 000242382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O2
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: -582.039358466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2900 0.0008 -0.0002 1.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0010 -81.8665 -86.1801 -0.0027 0.0000 -1.2019

JOB |

Energies

Energy Value Units
SCF Done: -582.039315072 Eh
Zero-point correction 0.310813 Eh
Thermal correction to Energy 0.326547 Eh
Thermal correction to Enthalpy 0.327491 Eh
Thermal correction to Gibbs Free Energy 0.270177 Eh
Sum of electronic and zero-point Energies -581.728502 Eh
Sum of electronic and thermal Energies -581.712768 Eh
Sum of electronic and thermal Enthalpies -581.711824 Eh
Sum of electronic and thermal Free Energies -581.769138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2907 -0.0001 -0.0001 1.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0258 -81.6057 -86.4425 0.0015 0.0004 -0.4990

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