GENERAL INFO

Title: 000119266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 O 4
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: -1004.60207610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7430 0.0755 2.2354 3.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8909 -129.7268 -142.2893 6.2341 -5.8213 2.0410

JOB |

Energies

Energy Value Units
SCF Done: -1004.60205213 Eh
Zero-point correction 0.467835 Eh
Thermal correction to Energy 0.494806 Eh
Thermal correction to Enthalpy 0.495750 Eh
Thermal correction to Gibbs Free Energy 0.407131 Eh
Sum of electronic and zero-point Energies -1004.134217 Eh
Sum of electronic and thermal Energies -1004.107247 Eh
Sum of electronic and thermal Enthalpies -1004.106302 Eh
Sum of electronic and thermal Free Energies -1004.194921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5914 1.7144 1.6937 3.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5265 -134.7657 -139.9179 0.8901 7.0368 -5.6729

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