GENERAL INFO

Title: 000239426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153970
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: -1150.24191374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2507 -1.6800 -1.4650 3.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9232 -130.5723 -139.5648 -1.9019 7.5972 -4.1059

JOB |

Energies

Energy Value Units
SCF Done: -1150.24189994 Eh
Zero-point correction 0.387266 Eh
Thermal correction to Energy 0.413284 Eh
Thermal correction to Enthalpy 0.414228 Eh
Thermal correction to Gibbs Free Energy 0.325443 Eh
Sum of electronic and zero-point Energies -1149.854633 Eh
Sum of electronic and thermal Energies -1149.828616 Eh
Sum of electronic and thermal Enthalpies -1149.827672 Eh
Sum of electronic and thermal Free Energies -1149.916457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8761 -0.2641 1.3000 3.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2625 -130.1399 -139.3846 -4.0767 -8.6255 0.4709

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