GENERAL INFO

Title: 000181215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -921.830575675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6929 1.5289 0.5530 1.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8781 -134.0228 -111.2977 10.9799 -3.6979 3.1593

JOB |

Energies

Energy Value Units
SCF Done: -921.830437020 Eh
Zero-point correction 0.356290 Eh
Thermal correction to Energy 0.377856 Eh
Thermal correction to Enthalpy 0.378800 Eh
Thermal correction to Gibbs Free Energy 0.300547 Eh
Sum of electronic and zero-point Energies -921.474147 Eh
Sum of electronic and thermal Energies -921.452581 Eh
Sum of electronic and thermal Enthalpies -921.451637 Eh
Sum of electronic and thermal Free Energies -921.529890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8139 1.1446 -1.0725 1.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5748 -129.5911 -112.2906 -15.8990 0.6902 5.4761

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