GENERAL INFO

Title: 000079582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -621.307478244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6439 -1.6620 -0.5327 1.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7853 -95.0841 -87.3178 1.3300 1.0629 -1.9419

JOB |

Energies

Energy Value Units
SCF Done: -621.307492682 Eh
Zero-point correction 0.338111 Eh
Thermal correction to Energy 0.356730 Eh
Thermal correction to Enthalpy 0.357674 Eh
Thermal correction to Gibbs Free Energy 0.288482 Eh
Sum of electronic and zero-point Energies -620.969381 Eh
Sum of electronic and thermal Energies -620.950763 Eh
Sum of electronic and thermal Enthalpies -620.949819 Eh
Sum of electronic and thermal Free Energies -621.019011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6414 1.6454 -0.5846 1.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7549 -95.0323 -87.4470 1.3482 -1.1262 2.1948

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