GENERAL INFO

Title: 000113461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -815.346860511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6732 -1.3877 -2.3015 3.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6808 -111.7416 -114.5065 -6.1358 -1.2012 2.9025

JOB |

Energies

Energy Value Units
SCF Done: -815.346840938 Eh
Zero-point correction 0.446033 Eh
Thermal correction to Energy 0.470887 Eh
Thermal correction to Enthalpy 0.471831 Eh
Thermal correction to Gibbs Free Energy 0.386499 Eh
Sum of electronic and zero-point Energies -814.900808 Eh
Sum of electronic and thermal Energies -814.875954 Eh
Sum of electronic and thermal Enthalpies -814.875010 Eh
Sum of electronic and thermal Free Energies -814.960342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7465 1.6673 2.0110 3.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2460 -110.3431 -115.5280 6.2808 0.0083 2.1142

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