GENERAL INFO

Title: 000046411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31229
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: -658.339401292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6874 0.3686 -0.8654 1.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2972 -88.1519 -83.7039 1.0662 -4.3316 -7.0233

JOB |

Energies

Energy Value Units
SCF Done: -658.339439034 Eh
Zero-point correction 0.336134 Eh
Thermal correction to Energy 0.354980 Eh
Thermal correction to Enthalpy 0.355924 Eh
Thermal correction to Gibbs Free Energy 0.289133 Eh
Sum of electronic and zero-point Energies -658.003305 Eh
Sum of electronic and thermal Energies -657.984459 Eh
Sum of electronic and thermal Enthalpies -657.983515 Eh
Sum of electronic and thermal Free Energies -658.050306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6620 -0.6481 0.7063 1.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5427 -84.6047 -87.2445 -2.8851 2.2575 -7.5597

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