GENERAL INFO

Title: 000180523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -814.196746482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2727 -1.8108 1.7068 3.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5803 -118.0039 -113.8799 -8.4430 7.8541 2.0076

JOB |

Energies

Energy Value Units
SCF Done: -814.196675959 Eh
Zero-point correction 0.425836 Eh
Thermal correction to Energy 0.448776 Eh
Thermal correction to Enthalpy 0.449720 Eh
Thermal correction to Gibbs Free Energy 0.368917 Eh
Sum of electronic and zero-point Energies -813.770840 Eh
Sum of electronic and thermal Energies -813.747900 Eh
Sum of electronic and thermal Enthalpies -813.746956 Eh
Sum of electronic and thermal Free Energies -813.827759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2646 -2.1929 -1.1918 3.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3042 -118.6568 -113.0447 10.4336 5.6748 -0.5981

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