GENERAL INFO

Title: 000041671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27266
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: -739.052361870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3773 0.2980 -1.8415 1.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8566 -101.6377 -113.6436 -0.8698 11.5184 6.0852

JOB |

Energies

Energy Value Units
SCF Done: -739.052368340 Eh
Zero-point correction 0.421733 Eh
Thermal correction to Energy 0.444671 Eh
Thermal correction to Enthalpy 0.445615 Eh
Thermal correction to Gibbs Free Energy 0.365150 Eh
Sum of electronic and zero-point Energies -738.630635 Eh
Sum of electronic and thermal Energies -738.607697 Eh
Sum of electronic and thermal Enthalpies -738.606753 Eh
Sum of electronic and thermal Free Energies -738.687219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3738 -0.3313 -1.8365 1.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8734 -101.8594 -113.5358 -1.0802 -11.6686 -6.2863

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