GENERAL INFO

Title: 000089385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58122
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: -621.309899726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4156 -1.2785 1.3469 1.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6091 -89.6683 -90.7684 -0.0531 4.1907 4.9328

JOB |

Energies

Energy Value Units
SCF Done: -621.309844379 Eh
Zero-point correction 0.336600 Eh
Thermal correction to Energy 0.355481 Eh
Thermal correction to Enthalpy 0.356425 Eh
Thermal correction to Gibbs Free Energy 0.287606 Eh
Sum of electronic and zero-point Energies -620.973245 Eh
Sum of electronic and thermal Energies -620.954363 Eh
Sum of electronic and thermal Enthalpies -620.953419 Eh
Sum of electronic and thermal Free Energies -621.022238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4287 1.2108 -1.4041 1.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6376 -89.2693 -91.2180 -0.0521 -4.2872 4.8474

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