GENERAL INFO

Title: 000080074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -1002.30677523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1196 -0.1362 -0.3140 1.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9113 -137.4582 -137.0148 4.0100 2.6296 -1.9385

JOB |

Energies

Energy Value Units
SCF Done: -1002.30680376 Eh
Zero-point correction 0.425726 Eh
Thermal correction to Energy 0.450827 Eh
Thermal correction to Enthalpy 0.451771 Eh
Thermal correction to Gibbs Free Energy 0.365919 Eh
Sum of electronic and zero-point Energies -1001.881078 Eh
Sum of electronic and thermal Energies -1001.855977 Eh
Sum of electronic and thermal Enthalpies -1001.855033 Eh
Sum of electronic and thermal Free Energies -1001.940885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1184 0.1473 0.3134 1.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5939 -137.6008 -136.8915 -4.1395 -2.6267 -1.9329

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