GENERAL INFO

Title: 000113557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -961.088563934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5928 0.6403 -0.1773 2.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9473 -114.8735 -112.6829 -4.7319 3.2856 -5.5688

JOB |

Energies

Energy Value Units
SCF Done: -961.088547983 Eh
Zero-point correction 0.384464 Eh
Thermal correction to Energy 0.407377 Eh
Thermal correction to Enthalpy 0.408321 Eh
Thermal correction to Gibbs Free Energy 0.330002 Eh
Sum of electronic and zero-point Energies -960.704084 Eh
Sum of electronic and thermal Energies -960.681171 Eh
Sum of electronic and thermal Enthalpies -960.680227 Eh
Sum of electronic and thermal Free Energies -960.758546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5719 0.7065 -0.2251 2.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7126 -115.7669 -112.2707 -5.1612 3.8125 -5.2705

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