GENERAL INFO

Title: 000030238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 5
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: -806.273412994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0706 -0.6746 0.6879 0.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4377 -99.2368 -100.5108 1.2270 -2.0114 8.5502

JOB |

Energies

Energy Value Units
SCF Done: -806.273424899 Eh
Zero-point correction 0.298929 Eh
Thermal correction to Energy 0.318325 Eh
Thermal correction to Enthalpy 0.319269 Eh
Thermal correction to Gibbs Free Energy 0.249216 Eh
Sum of electronic and zero-point Energies -805.974496 Eh
Sum of electronic and thermal Energies -805.955100 Eh
Sum of electronic and thermal Enthalpies -805.954156 Eh
Sum of electronic and thermal Free Energies -806.024209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1556 0.6356 0.7119 0.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2292 -97.8947 -101.2587 4.7131 2.9917 -8.2556

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