GENERAL INFO

Title: 000121819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -802.914937820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0176 -3.3885 0.0456 3.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8417 -90.9670 -91.7997 -0.2949 -25.4746 -0.0187

JOB |

Energies

Energy Value Units
SCF Done: -802.914933699 Eh
Zero-point correction 0.248051 Eh
Thermal correction to Energy 0.266566 Eh
Thermal correction to Enthalpy 0.267510 Eh
Thermal correction to Gibbs Free Energy 0.195679 Eh
Sum of electronic and zero-point Energies -802.666883 Eh
Sum of electronic and thermal Energies -802.648368 Eh
Sum of electronic and thermal Enthalpies -802.647423 Eh
Sum of electronic and thermal Free Energies -802.719255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0175 3.3888 -0.0047 3.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4328 -91.4766 -91.2085 0.0752 26.0087 0.0119

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