GENERAL INFO

Title: 000229699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141388
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: -582.041992577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4943 1.8390 0.0089 1.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8129 -82.0316 -86.7622 5.0478 -7.6344 1.7043

JOB |

Energies

Energy Value Units
SCF Done: -582.041999070 Eh
Zero-point correction 0.308907 Eh
Thermal correction to Energy 0.326075 Eh
Thermal correction to Enthalpy 0.327019 Eh
Thermal correction to Gibbs Free Energy 0.261850 Eh
Sum of electronic and zero-point Energies -581.733092 Eh
Sum of electronic and thermal Energies -581.715924 Eh
Sum of electronic and thermal Enthalpies -581.714980 Eh
Sum of electronic and thermal Free Energies -581.780149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6028 1.7913 -0.2344 1.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0191 -81.8592 -86.6618 -5.9314 -6.8955 -2.1309

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