GENERAL INFO

Title: 000254523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30O6
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: -1153.81246118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4790 0.5927 -1.4571 1.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8621 -139.4383 -152.4501 7.1681 2.0051 5.3906

JOB |

Energies

Energy Value Units
SCF Done: -1153.81232862 Eh
Zero-point correction 0.453053 Eh
Thermal correction to Energy 0.480733 Eh
Thermal correction to Enthalpy 0.481678 Eh
Thermal correction to Gibbs Free Energy 0.391457 Eh
Sum of electronic and zero-point Energies -1153.359275 Eh
Sum of electronic and thermal Energies -1153.331595 Eh
Sum of electronic and thermal Enthalpies -1153.330651 Eh
Sum of electronic and thermal Free Energies -1153.420871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3666 0.9956 -1.2559 1.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8970 -143.9471 -148.6169 3.3093 4.5725 7.2514

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