GENERAL INFO

Title: 000242463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O2
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: -659.362977883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0771 -0.5488 -1.4824 1.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9918 -90.0743 -97.4589 5.5735 3.1676 -1.9391

JOB |

Energies

Energy Value Units
SCF Done: -659.362943164 Eh
Zero-point correction 0.346386 Eh
Thermal correction to Energy 0.363639 Eh
Thermal correction to Enthalpy 0.364583 Eh
Thermal correction to Gibbs Free Energy 0.298374 Eh
Sum of electronic and zero-point Energies -659.016557 Eh
Sum of electronic and thermal Energies -658.999304 Eh
Sum of electronic and thermal Enthalpies -658.998360 Eh
Sum of electronic and thermal Free Energies -659.064570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -0.2503 -1.5629 1.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1671 -90.1817 -98.4600 4.7165 3.7748 -1.0724

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