GENERAL INFO

Title: 000081961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -880.260617485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4182 -1.9570 -0.5162 2.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1206 -89.8716 -102.5200 -0.2516 -1.9012 -11.1277

JOB |

Energies

Energy Value Units
SCF Done: -880.260595818 Eh
Zero-point correction 0.281060 Eh
Thermal correction to Energy 0.300913 Eh
Thermal correction to Enthalpy 0.301857 Eh
Thermal correction to Gibbs Free Energy 0.228974 Eh
Sum of electronic and zero-point Energies -879.979536 Eh
Sum of electronic and thermal Energies -879.959683 Eh
Sum of electronic and thermal Enthalpies -879.958739 Eh
Sum of electronic and thermal Free Energies -880.031622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2405 2.1502 -1.1942 2.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3145 -83.4373 -108.8925 -0.2422 3.0651 1.1279

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