GENERAL INFO

Title: 000113547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 O 6
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: -883.736512220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7649 0.5765 1.1159 1.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9008 -93.4792 -98.6629 1.8848 -8.9923 -2.4525

JOB |

Energies

Energy Value Units
SCF Done: -883.736504880 Eh
Zero-point correction 0.349798 Eh
Thermal correction to Energy 0.371468 Eh
Thermal correction to Enthalpy 0.372412 Eh
Thermal correction to Gibbs Free Energy 0.294214 Eh
Sum of electronic and zero-point Energies -883.386707 Eh
Sum of electronic and thermal Energies -883.365037 Eh
Sum of electronic and thermal Enthalpies -883.364093 Eh
Sum of electronic and thermal Free Energies -883.442291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8429 0.4428 1.1204 1.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8841 -93.0749 -98.1326 2.8177 -8.5437 -1.9873

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