GENERAL INFO

Title: 000006819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 6
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: -1150.22809016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3960 -0.7681 1.2711 2.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7872 -134.4620 -152.8535 8.6837 -1.5732 -6.4945

JOB |

Energies

Energy Value Units
SCF Done: -1150.22806804 Eh
Zero-point correction 0.389184 Eh
Thermal correction to Energy 0.414667 Eh
Thermal correction to Enthalpy 0.415611 Eh
Thermal correction to Gibbs Free Energy 0.330336 Eh
Sum of electronic and zero-point Energies -1149.838884 Eh
Sum of electronic and thermal Energies -1149.813401 Eh
Sum of electronic and thermal Enthalpies -1149.812457 Eh
Sum of electronic and thermal Free Energies -1149.897732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3741 -0.9887 -1.1545 2.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1839 -133.4483 -154.2112 -7.7773 -1.3982 4.3671

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