GENERAL INFO

Title: 000089640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1374.64215751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4601 0.2360 -2.5404 2.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4761 -150.1566 -159.5009 6.8517 3.9980 6.4460

JOB |

Energies

Energy Value Units
SCF Done: -1374.64204498 Eh
Zero-point correction 0.397558 Eh
Thermal correction to Energy 0.423494 Eh
Thermal correction to Enthalpy 0.424438 Eh
Thermal correction to Gibbs Free Energy 0.340654 Eh
Sum of electronic and zero-point Energies -1374.244487 Eh
Sum of electronic and thermal Energies -1374.218551 Eh
Sum of electronic and thermal Enthalpies -1374.217607 Eh
Sum of electronic and thermal Free Energies -1374.301391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5028 0.3263 -2.5225 2.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4474 -151.2456 -159.3753 6.3848 4.3176 6.3185

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