GENERAL INFO

Title: 000219534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O2
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: -621.297479193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0610 1.1636 -1.2705 1.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7425 -89.2770 -92.7561 -1.5259 1.5293 6.3969

JOB |

Energies

Energy Value Units
SCF Done: -621.297439814 Eh
Zero-point correction 0.337056 Eh
Thermal correction to Energy 0.354616 Eh
Thermal correction to Enthalpy 0.355560 Eh
Thermal correction to Gibbs Free Energy 0.294759 Eh
Sum of electronic and zero-point Energies -620.960384 Eh
Sum of electronic and thermal Energies -620.942824 Eh
Sum of electronic and thermal Enthalpies -620.941879 Eh
Sum of electronic and thermal Free Energies -621.002681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1126 -1.2218 1.2115 1.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8712 -89.9583 -91.9473 1.8970 -1.6192 6.4543

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