GENERAL INFO

Title: 000083064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 9
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: -1181.81525607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9599 2.9601 -1.3332 3.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5674 -116.5874 -135.4567 -2.0654 -5.9505 -12.4629

JOB |

Energies

Energy Value Units
SCF Done: -1181.81529479 Eh
Zero-point correction 0.303977 Eh
Thermal correction to Energy 0.328742 Eh
Thermal correction to Enthalpy 0.329686 Eh
Thermal correction to Gibbs Free Energy 0.244898 Eh
Sum of electronic and zero-point Energies -1181.511317 Eh
Sum of electronic and thermal Energies -1181.486553 Eh
Sum of electronic and thermal Enthalpies -1181.485609 Eh
Sum of electronic and thermal Free Energies -1181.570396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1234 -0.1770 1.2934 3.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4283 -125.1438 -134.2747 -6.8602 12.3270 4.4324

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