GENERAL INFO

Title: 000222791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O3
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: -925.953447656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6671 -2.3377 -0.1530 5.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9393 -123.1568 -125.6216 -0.4398 8.1810 -4.9423

JOB |

Energies

Energy Value Units
SCF Done: -925.953441381 Eh
Zero-point correction 0.405333 Eh
Thermal correction to Energy 0.425124 Eh
Thermal correction to Enthalpy 0.426068 Eh
Thermal correction to Gibbs Free Energy 0.358510 Eh
Sum of electronic and zero-point Energies -925.548108 Eh
Sum of electronic and thermal Energies -925.528317 Eh
Sum of electronic and thermal Enthalpies -925.527373 Eh
Sum of electronic and thermal Free Energies -925.594932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6718 -2.3293 -0.1336 5.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7322 -123.3181 -125.5402 -0.5493 8.2985 -4.9178

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