GENERAL INFO

Title: 000183445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.082020876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5210 -1.3736 -0.4233 1.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6090 -93.8293 -85.0824 5.4223 1.8520 -1.5957

JOB |

Energies

Energy Value Units
SCF Done: -620.082021649 Eh
Zero-point correction 0.314486 Eh
Thermal correction to Energy 0.332864 Eh
Thermal correction to Enthalpy 0.333808 Eh
Thermal correction to Gibbs Free Energy 0.264037 Eh
Sum of electronic and zero-point Energies -619.767536 Eh
Sum of electronic and thermal Energies -619.749158 Eh
Sum of electronic and thermal Enthalpies -619.748214 Eh
Sum of electronic and thermal Free Energies -619.817985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5262 -1.3710 0.4253 1.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5657 -93.8451 -85.0922 -5.3503 1.8617 1.6190

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