GENERAL INFO

Title: 000061096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45108
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: -582.055003280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3100 -1.5846 -0.0294 2.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1020 -86.8900 -80.0302 10.6325 0.1978 -0.0828

JOB |

Energies

Energy Value Units
SCF Done: -582.055004140 Eh
Zero-point correction 0.310684 Eh
Thermal correction to Energy 0.327084 Eh
Thermal correction to Enthalpy 0.328029 Eh
Thermal correction to Gibbs Free Energy 0.264499 Eh
Sum of electronic and zero-point Energies -581.744320 Eh
Sum of electronic and thermal Energies -581.727920 Eh
Sum of electronic and thermal Enthalpies -581.726976 Eh
Sum of electronic and thermal Free Energies -581.790505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3071 -1.5873 -0.0100 2.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2628 -86.9605 -80.0293 10.7628 0.0576 0.0010

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