GENERAL INFO

Title: 000179611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -1413.90082533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0904 -0.5999 1.5756 3.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7101 -163.6457 -175.2011 11.8787 13.9495 -3.8389

JOB |

Energies

Energy Value Units
SCF Done: -1413.90067217 Eh
Zero-point correction 0.425141 Eh
Thermal correction to Energy 0.452394 Eh
Thermal correction to Enthalpy 0.453338 Eh
Thermal correction to Gibbs Free Energy 0.369396 Eh
Sum of electronic and zero-point Energies -1413.475531 Eh
Sum of electronic and thermal Energies -1413.448278 Eh
Sum of electronic and thermal Enthalpies -1413.447334 Eh
Sum of electronic and thermal Free Energies -1413.531276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1823 -0.4291 -1.4422 3.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5108 -164.9757 -176.4314 -6.6065 15.3167 3.6653

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