GENERAL INFO

Title: 000175402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 O 2
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: -740.216226077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9398 1.9789 1.6529 3.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4741 -111.3270 -110.1380 -15.2616 -16.6575 -1.2584

JOB |

Energies

Energy Value Units
SCF Done: -740.216254545 Eh
Zero-point correction 0.444950 Eh
Thermal correction to Energy 0.467962 Eh
Thermal correction to Enthalpy 0.468906 Eh
Thermal correction to Gibbs Free Energy 0.387903 Eh
Sum of electronic and zero-point Energies -739.771304 Eh
Sum of electronic and thermal Energies -739.748293 Eh
Sum of electronic and thermal Enthalpies -739.747349 Eh
Sum of electronic and thermal Free Energies -739.828352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9340 -2.1188 1.4775 3.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2498 -111.4944 -110.0527 -16.6057 15.3006 1.1961

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