GENERAL INFO

Title: 000237216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144670
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: -621.309789225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3278 0.6316 -1.2968 1.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5818 -88.8273 -94.4198 -0.3488 -0.2701 2.8273

JOB |

Energies

Energy Value Units
SCF Done: -621.309794542 Eh
Zero-point correction 0.337939 Eh
Thermal correction to Energy 0.356343 Eh
Thermal correction to Enthalpy 0.357287 Eh
Thermal correction to Gibbs Free Energy 0.290480 Eh
Sum of electronic and zero-point Energies -620.971855 Eh
Sum of electronic and thermal Energies -620.953452 Eh
Sum of electronic and thermal Enthalpies -620.952508 Eh
Sum of electronic and thermal Free Energies -621.019314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3453 0.6470 1.2848 1.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5807 -89.0575 -94.3267 -0.2790 -0.1928 -3.0396

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