GENERAL INFO

Title: 000131248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1451.92411601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9947 -1.6710 -5.4375 5.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9099 -168.4754 -167.5894 22.0245 3.3897 -2.5984

JOB |

Energies

Energy Value Units
SCF Done: -1451.92411047 Eh
Zero-point correction 0.432347 Eh
Thermal correction to Energy 0.460054 Eh
Thermal correction to Enthalpy 0.460998 Eh
Thermal correction to Gibbs Free Energy 0.373243 Eh
Sum of electronic and zero-point Energies -1451.491764 Eh
Sum of electronic and thermal Energies -1451.464057 Eh
Sum of electronic and thermal Enthalpies -1451.463113 Eh
Sum of electronic and thermal Free Energies -1451.550867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2641 -0.2169 5.3074 5.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5919 -181.6994 -166.8136 17.6467 1.1645 -3.2676

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