GENERAL INFO

Title: 000033261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 O 3
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: -658.332973232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7575 0.0936 -1.4406 2.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6648 -88.3747 -85.9831 -6.1378 12.5471 -1.5965

JOB |

Energies

Energy Value Units
SCF Done: -658.332973850 Eh
Zero-point correction 0.337087 Eh
Thermal correction to Energy 0.356253 Eh
Thermal correction to Enthalpy 0.357198 Eh
Thermal correction to Gibbs Free Energy 0.286194 Eh
Sum of electronic and zero-point Energies -657.995887 Eh
Sum of electronic and thermal Energies -657.976721 Eh
Sum of electronic and thermal Enthalpies -657.975776 Eh
Sum of electronic and thermal Free Energies -658.046780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7549 -0.1389 1.4400 2.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5723 -88.3439 -86.1207 6.5362 -12.4209 -1.5927

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