GENERAL INFO

Title: 000176959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 O 3
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: -929.501588023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7373 -2.0502 0.9302 2.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0549 -131.1001 -131.8444 12.0818 8.4818 -1.2573

JOB |

Energies

Energy Value Units
SCF Done: -929.501471890 Eh
Zero-point correction 0.463889 Eh
Thermal correction to Energy 0.489314 Eh
Thermal correction to Enthalpy 0.490258 Eh
Thermal correction to Gibbs Free Energy 0.401494 Eh
Sum of electronic and zero-point Energies -929.037583 Eh
Sum of electronic and thermal Energies -929.012158 Eh
Sum of electronic and thermal Enthalpies -929.011214 Eh
Sum of electronic and thermal Free Energies -929.099978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2944 -2.1787 0.8836 2.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5808 -135.9920 -132.1061 13.1669 8.2656 -3.1603

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