GENERAL INFO

Title: 000154154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -881.347362408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6639 4.4350 -1.0655 5.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2735 -112.1062 -107.2778 6.4337 3.9239 -8.4115

JOB |

Energies

Energy Value Units
SCF Done: -881.347385835 Eh
Zero-point correction 0.306015 Eh
Thermal correction to Energy 0.325042 Eh
Thermal correction to Enthalpy 0.325986 Eh
Thermal correction to Gibbs Free Energy 0.258084 Eh
Sum of electronic and zero-point Energies -881.041371 Eh
Sum of electronic and thermal Energies -881.022344 Eh
Sum of electronic and thermal Enthalpies -881.021400 Eh
Sum of electronic and thermal Free Energies -881.089302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7198 -4.2533 -1.5160 5.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2680 -112.5275 -106.2680 7.4254 -3.5098 7.1264

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