GENERAL INFO

Title: 000092955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59628
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: -581.969641112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3340 -0.1283 0.5465 2.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4364 -80.6370 -79.7780 7.2249 -1.1637 -1.0473

JOB |

Energies

Energy Value Units
SCF Done: -581.969564205 Eh
Zero-point correction 0.310075 Eh
Thermal correction to Energy 0.326142 Eh
Thermal correction to Enthalpy 0.327087 Eh
Thermal correction to Gibbs Free Energy 0.263614 Eh
Sum of electronic and zero-point Energies -581.659489 Eh
Sum of electronic and thermal Energies -581.643422 Eh
Sum of electronic and thermal Enthalpies -581.642478 Eh
Sum of electronic and thermal Free Energies -581.705951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3388 0.0222 0.5415 2.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0203 -80.9653 -79.3691 6.8450 2.2850 0.8839

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