GENERAL INFO

Title: 000092502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -736.629187203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2645 -0.9420 -0.6370 2.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6380 -110.2429 -102.1825 -10.1720 -5.0588 -1.7264

JOB |

Energies

Energy Value Units
SCF Done: -736.629195161 Eh
Zero-point correction 0.375259 Eh
Thermal correction to Energy 0.396902 Eh
Thermal correction to Enthalpy 0.397846 Eh
Thermal correction to Gibbs Free Energy 0.318921 Eh
Sum of electronic and zero-point Energies -736.253936 Eh
Sum of electronic and thermal Energies -736.232293 Eh
Sum of electronic and thermal Enthalpies -736.231349 Eh
Sum of electronic and thermal Free Energies -736.310274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2789 0.9019 -0.6440 2.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9002 -110.1126 -102.1994 -10.4922 5.1525 1.7824

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