GENERAL INFO

Title: 000102429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109229
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: -1144.92536925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4488 1.9718 -1.7839 2.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6543 -134.3046 -115.4123 -7.7442 -0.8321 -5.7683

JOB |

Energies

Energy Value Units
SCF Done: -1144.92535918 Eh
Zero-point correction 0.320658 Eh
Thermal correction to Energy 0.345724 Eh
Thermal correction to Enthalpy 0.346668 Eh
Thermal correction to Gibbs Free Energy 0.261739 Eh
Sum of electronic and zero-point Energies -1144.604701 Eh
Sum of electronic and thermal Energies -1144.579636 Eh
Sum of electronic and thermal Enthalpies -1144.578691 Eh
Sum of electronic and thermal Free Energies -1144.663620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7010 -2.0742 1.5732 2.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8153 -134.6127 -117.4133 9.3631 0.8004 -7.2778

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