GENERAL INFO

Title: 000169427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1144.85787791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8561 2.4364 -0.4471 6.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5208 -135.9453 -128.9278 0.2956 3.9838 3.7718

JOB |

Energies

Energy Value Units
SCF Done: -1144.85784974 Eh
Zero-point correction 0.326686 Eh
Thermal correction to Energy 0.348257 Eh
Thermal correction to Enthalpy 0.349201 Eh
Thermal correction to Gibbs Free Energy 0.275923 Eh
Sum of electronic and zero-point Energies -1144.531164 Eh
Sum of electronic and thermal Energies -1144.509593 Eh
Sum of electronic and thermal Enthalpies -1144.508649 Eh
Sum of electronic and thermal Free Energies -1144.581926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0228 -2.0066 0.3559 6.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7177 -135.8811 -128.8087 1.1776 -4.7958 3.5222

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