GENERAL INFO

Title: 000166247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -659.362147517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0530 0.2495 1.0137 2.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4230 -89.4011 -92.6399 2.3056 -5.0767 -1.9040

JOB |

Energies

Energy Value Units
SCF Done: -659.362161043 Eh
Zero-point correction 0.345806 Eh
Thermal correction to Energy 0.363393 Eh
Thermal correction to Enthalpy 0.364337 Eh
Thermal correction to Gibbs Free Energy 0.300890 Eh
Sum of electronic and zero-point Energies -659.016355 Eh
Sum of electronic and thermal Energies -658.998768 Eh
Sum of electronic and thermal Enthalpies -658.997824 Eh
Sum of electronic and thermal Free Energies -659.061271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0367 0.2076 -1.0553 2.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3867 -89.1862 -92.9509 -2.5934 -5.1128 1.6774

Report data Creative Commons License
This HTML file Creative Commons License