GENERAL INFO

Title: 000045947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31542
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: -657.167640934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5777 0.7642 -0.3675 1.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5669 -88.2085 -84.8044 -8.4468 0.0673 -3.8617

JOB |

Energies

Energy Value Units
SCF Done: -657.167522192 Eh
Zero-point correction 0.315215 Eh
Thermal correction to Energy 0.332477 Eh
Thermal correction to Enthalpy 0.333422 Eh
Thermal correction to Gibbs Free Energy 0.268420 Eh
Sum of electronic and zero-point Energies -656.852308 Eh
Sum of electronic and thermal Energies -656.835045 Eh
Sum of electronic and thermal Enthalpies -656.834101 Eh
Sum of electronic and thermal Free Energies -656.899102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5887 -0.7878 -0.2537 1.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9295 -86.8681 -85.9039 -8.1859 1.1803 4.2129

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