GENERAL INFO

Title: 000106818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86332
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: -620.113517329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7627 -0.2612 1.6555 2.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6187 -86.8672 -86.8297 -1.5037 9.6761 0.8482

JOB |

Energies

Energy Value Units
SCF Done: -620.113503698 Eh
Zero-point correction 0.318062 Eh
Thermal correction to Energy 0.333547 Eh
Thermal correction to Enthalpy 0.334491 Eh
Thermal correction to Gibbs Free Energy 0.274770 Eh
Sum of electronic and zero-point Energies -619.795442 Eh
Sum of electronic and thermal Energies -619.779957 Eh
Sum of electronic and thermal Enthalpies -619.779013 Eh
Sum of electronic and thermal Free Energies -619.838734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7408 0.2399 1.6817 2.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4520 -86.8435 -87.0821 -1.3755 -9.8234 -0.8480

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