GENERAL INFO

Title: 000024514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -657.201918559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7440 0.5110 0.6043 1.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6935 -96.6574 -84.9627 -2.0285 3.2257 2.2757

JOB |

Energies

Energy Value Units
SCF Done: -657.201846057 Eh
Zero-point correction 0.314609 Eh
Thermal correction to Energy 0.331807 Eh
Thermal correction to Enthalpy 0.332751 Eh
Thermal correction to Gibbs Free Energy 0.266637 Eh
Sum of electronic and zero-point Energies -656.887237 Eh
Sum of electronic and thermal Energies -656.870039 Eh
Sum of electronic and thermal Enthalpies -656.869095 Eh
Sum of electronic and thermal Free Energies -656.935209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7504 0.4548 -0.6402 1.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8278 -96.9727 -84.5881 2.1822 3.0584 -1.3342

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