GENERAL INFO

Title: 000021204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -739.052896017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2439 -1.4928 0.2205 1.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8409 -114.7859 -106.6371 -8.6769 3.3611 1.2360

JOB |

Energies

Energy Value Units
SCF Done: -739.052875505 Eh
Zero-point correction 0.421591 Eh
Thermal correction to Energy 0.443606 Eh
Thermal correction to Enthalpy 0.444550 Eh
Thermal correction to Gibbs Free Energy 0.366626 Eh
Sum of electronic and zero-point Energies -738.631284 Eh
Sum of electronic and thermal Energies -738.609270 Eh
Sum of electronic and thermal Enthalpies -738.608326 Eh
Sum of electronic and thermal Free Energies -738.686249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2407 1.5093 -0.0010 1.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8806 -114.9467 -106.4260 -9.2439 -2.0941 0.0952

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