GENERAL INFO

Title: 000196181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 10
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: -1219.99579798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0461 -2.8517 -2.3845 7.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7918 -130.4246 -131.2510 -8.0953 5.5683 3.5407

JOB |

Energies

Energy Value Units
SCF Done: -1219.99582316 Eh
Zero-point correction 0.330061 Eh
Thermal correction to Energy 0.352714 Eh
Thermal correction to Enthalpy 0.353658 Eh
Thermal correction to Gibbs Free Energy 0.278402 Eh
Sum of electronic and zero-point Energies -1219.665762 Eh
Sum of electronic and thermal Energies -1219.643109 Eh
Sum of electronic and thermal Enthalpies -1219.642165 Eh
Sum of electronic and thermal Free Energies -1219.717421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4527 -1.9153 2.0624 7.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3060 -132.5752 -130.3615 10.8479 3.7564 -3.7097

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