GENERAL INFO

Title: 000179499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 12
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: -1564.17006066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2371 2.7964 1.4264 5.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8239 -180.1272 -184.5369 -0.7986 10.0251 7.7987

JOB |

Energies

Energy Value Units
SCF Done: -1564.17003650 Eh
Zero-point correction 0.431830 Eh
Thermal correction to Energy 0.462302 Eh
Thermal correction to Enthalpy 0.463246 Eh
Thermal correction to Gibbs Free Energy 0.371303 Eh
Sum of electronic and zero-point Energies -1563.738207 Eh
Sum of electronic and thermal Energies -1563.707734 Eh
Sum of electronic and thermal Enthalpies -1563.706790 Eh
Sum of electronic and thermal Free Energies -1563.798733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5664 3.5691 1.5370 5.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7029 -171.4930 -191.4390 -11.1634 -0.3063 2.8243

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