GENERAL INFO

Title: 000151464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -1182.96982248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3504 0.3382 1.6461 2.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7571 -113.7314 -137.0581 18.3758 -5.5759 8.2002

JOB |

Energies

Energy Value Units
SCF Done: -1182.96988220 Eh
Zero-point correction 0.327012 Eh
Thermal correction to Energy 0.352317 Eh
Thermal correction to Enthalpy 0.353261 Eh
Thermal correction to Gibbs Free Energy 0.268016 Eh
Sum of electronic and zero-point Energies -1182.642871 Eh
Sum of electronic and thermal Energies -1182.617565 Eh
Sum of electronic and thermal Enthalpies -1182.616621 Eh
Sum of electronic and thermal Free Energies -1182.701867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2261 0.0308 -1.7734 2.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9242 -101.5394 -136.5116 -1.0476 8.6981 -2.7030

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