GENERAL INFO

Title: 000155589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -1601.03486858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3971 -5.3026 -1.6520 6.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5713 -176.6043 -182.6474 -9.3630 23.2794 -6.8360

JOB |

Energies

Energy Value Units
SCF Done: -1601.03484305 Eh
Zero-point correction 0.414909 Eh
Thermal correction to Energy 0.446192 Eh
Thermal correction to Enthalpy 0.447136 Eh
Thermal correction to Gibbs Free Energy 0.348444 Eh
Sum of electronic and zero-point Energies -1600.619934 Eh
Sum of electronic and thermal Energies -1600.588651 Eh
Sum of electronic and thermal Enthalpies -1600.587707 Eh
Sum of electronic and thermal Free Energies -1600.686399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3302 5.3056 -1.7741 6.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2112 -176.4315 -182.5907 -9.6121 -23.0852 7.1705

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