GENERAL INFO

Title: 000219467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O6
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: -1150.23462687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6943 -1.0378 0.5617 1.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1427 -127.1861 -141.2689 1.6615 2.0362 -2.0711

JOB |

Energies

Energy Value Units
SCF Done: -1150.23462942 Eh
Zero-point correction 0.389666 Eh
Thermal correction to Energy 0.416056 Eh
Thermal correction to Enthalpy 0.417000 Eh
Thermal correction to Gibbs Free Energy 0.327158 Eh
Sum of electronic and zero-point Energies -1149.844963 Eh
Sum of electronic and thermal Energies -1149.818573 Eh
Sum of electronic and thermal Enthalpies -1149.817629 Eh
Sum of electronic and thermal Free Energies -1149.907471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9812 -0.5280 0.7971 1.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5779 -129.5089 -139.3415 -0.8454 -0.4675 -5.5102

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