GENERAL INFO

Title: 000103703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -880.220333881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0939 -0.3173 3.0812 4.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4506 -96.4158 -104.9268 7.4149 -6.5650 10.1143

JOB |

Energies

Energy Value Units
SCF Done: -880.220281446 Eh
Zero-point correction 0.281462 Eh
Thermal correction to Energy 0.300110 Eh
Thermal correction to Enthalpy 0.301054 Eh
Thermal correction to Gibbs Free Energy 0.233991 Eh
Sum of electronic and zero-point Energies -879.938819 Eh
Sum of electronic and thermal Energies -879.920171 Eh
Sum of electronic and thermal Enthalpies -879.919227 Eh
Sum of electronic and thermal Free Energies -879.986290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1895 0.4672 -2.9617 4.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4618 -92.9980 -105.0003 -5.5121 -9.1382 -7.3650

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