GENERAL INFO

Title: 000113550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -765.986811839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.3768 0.0001 0.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1420 -81.7628 -86.1328 -0.0004 9.3769 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -765.986776423 Eh
Zero-point correction 0.266550 Eh
Thermal correction to Energy 0.284168 Eh
Thermal correction to Enthalpy 0.285112 Eh
Thermal correction to Gibbs Free Energy 0.216467 Eh
Sum of electronic and zero-point Energies -765.720226 Eh
Sum of electronic and thermal Energies -765.702608 Eh
Sum of electronic and thermal Enthalpies -765.701664 Eh
Sum of electronic and thermal Free Energies -765.770309 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.3767 0.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5462 -86.7299 -81.7629 9.1648 0.0012 -0.0001

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