GENERAL INFO

Title: 000090774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -582.026206833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5296 0.4279 -0.6936 4.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5987 -83.2268 -81.5148 11.7813 0.3411 -1.1763

JOB |

Energies

Energy Value Units
SCF Done: -582.026163499 Eh
Zero-point correction 0.308148 Eh
Thermal correction to Energy 0.325344 Eh
Thermal correction to Enthalpy 0.326288 Eh
Thermal correction to Gibbs Free Energy 0.262516 Eh
Sum of electronic and zero-point Energies -581.718016 Eh
Sum of electronic and thermal Energies -581.700819 Eh
Sum of electronic and thermal Enthalpies -581.699875 Eh
Sum of electronic and thermal Free Energies -581.763647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5261 0.5087 0.6629 4.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1607 -83.1685 -81.7142 -11.8049 1.1702 1.2927

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