GENERAL INFO

Title: 000066046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -920.645179473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1476 3.2002 0.0902 3.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1836 -85.3432 -116.8051 -1.0339 -12.8293 -0.1434

JOB |

Energies

Energy Value Units
SCF Done: -920.645129842 Eh
Zero-point correction 0.331840 Eh
Thermal correction to Energy 0.354086 Eh
Thermal correction to Enthalpy 0.355030 Eh
Thermal correction to Gibbs Free Energy 0.274192 Eh
Sum of electronic and zero-point Energies -920.313289 Eh
Sum of electronic and thermal Energies -920.291044 Eh
Sum of electronic and thermal Enthalpies -920.290100 Eh
Sum of electronic and thermal Free Energies -920.370938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4157 3.1765 -0.0991 3.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6650 -86.4994 -117.9107 4.0535 -13.0965 1.1202

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