GENERAL INFO

Title: 000282520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O6
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: -920.635979959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5604 2.4096 0.6761 2.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4436 -110.1302 -110.9033 -8.3685 2.3466 -2.9997

JOB |

Energies

Energy Value Units
SCF Done: -920.635945138 Eh
Zero-point correction 0.333142 Eh
Thermal correction to Energy 0.353453 Eh
Thermal correction to Enthalpy 0.354398 Eh
Thermal correction to Gibbs Free Energy 0.285424 Eh
Sum of electronic and zero-point Energies -920.302803 Eh
Sum of electronic and thermal Energies -920.282492 Eh
Sum of electronic and thermal Enthalpies -920.281547 Eh
Sum of electronic and thermal Free Energies -920.350522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4642 2.3877 -0.8126 2.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7816 -110.2943 -111.1117 8.4858 2.0126 2.6657

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