GENERAL INFO

Title: 000086743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -772.567491078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6335 4.1423 -1.2010 5.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7947 -110.7526 -101.9528 15.8383 -7.3530 -0.4770

JOB |

Energies

Energy Value Units
SCF Done: -772.567496018 Eh
Zero-point correction 0.354641 Eh
Thermal correction to Energy 0.374748 Eh
Thermal correction to Enthalpy 0.375692 Eh
Thermal correction to Gibbs Free Energy 0.300800 Eh
Sum of electronic and zero-point Energies -772.212855 Eh
Sum of electronic and thermal Energies -772.192748 Eh
Sum of electronic and thermal Enthalpies -772.191804 Eh
Sum of electronic and thermal Free Energies -772.266696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6311 -4.0528 1.4808 5.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4867 -110.8024 -101.9020 -16.2740 8.7145 0.1229

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