GENERAL INFO

Title: 000187290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 8
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: -1300.41778077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3291 -2.3002 1.3771 2.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9987 -137.4732 -158.8656 0.4498 -1.3119 -5.3345

JOB |

Energies

Energy Value Units
SCF Done: -1300.41775363 Eh
Zero-point correction 0.399120 Eh
Thermal correction to Energy 0.424720 Eh
Thermal correction to Enthalpy 0.425664 Eh
Thermal correction to Gibbs Free Energy 0.344847 Eh
Sum of electronic and zero-point Energies -1300.018634 Eh
Sum of electronic and thermal Energies -1299.993034 Eh
Sum of electronic and thermal Enthalpies -1299.992090 Eh
Sum of electronic and thermal Free Energies -1300.072906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2350 -2.3708 1.3436 2.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0395 -137.3781 -159.2518 -1.6120 -0.8527 -4.8113

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