GENERAL INFO

Title: 000085136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54476
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: -620.116600673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2037 -1.4337 1.0373 2.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3350 -90.3721 -87.4534 6.5066 -4.7408 2.8159

JOB |

Energies

Energy Value Units
SCF Done: -620.116626898 Eh
Zero-point correction 0.319547 Eh
Thermal correction to Energy 0.335381 Eh
Thermal correction to Enthalpy 0.336325 Eh
Thermal correction to Gibbs Free Energy 0.274635 Eh
Sum of electronic and zero-point Energies -619.797080 Eh
Sum of electronic and thermal Energies -619.781246 Eh
Sum of electronic and thermal Enthalpies -619.780302 Eh
Sum of electronic and thermal Free Energies -619.841992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1883 1.5025 0.9547 2.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2208 -91.0681 -86.9957 6.6456 4.4617 -2.6692

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