GENERAL INFO

Title: 000092828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 8
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: -1029.26904127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2107 -2.8405 -0.1160 3.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4888 -120.6191 -117.2363 18.6708 -10.6452 -7.4141

JOB |

Energies

Energy Value Units
SCF Done: -1029.26898995 Eh
Zero-point correction 0.269937 Eh
Thermal correction to Energy 0.289092 Eh
Thermal correction to Enthalpy 0.290036 Eh
Thermal correction to Gibbs Free Energy 0.221806 Eh
Sum of electronic and zero-point Energies -1028.999053 Eh
Sum of electronic and thermal Energies -1028.979898 Eh
Sum of electronic and thermal Enthalpies -1028.978954 Eh
Sum of electronic and thermal Free Energies -1029.047184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9817 3.0075 -0.0581 3.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9177 -118.8620 -116.4792 -20.1406 11.3028 -7.9395

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