GENERAL INFO

Title: 000049856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32110
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: -620.085332487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9642 -0.8164 -0.6063 2.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8461 -82.4477 -87.5334 8.4857 5.6341 1.4705

JOB |

Energies

Energy Value Units
SCF Done: -620.085327980 Eh
Zero-point correction 0.314712 Eh
Thermal correction to Energy 0.332256 Eh
Thermal correction to Enthalpy 0.333201 Eh
Thermal correction to Gibbs Free Energy 0.264981 Eh
Sum of electronic and zero-point Energies -619.770616 Eh
Sum of electronic and thermal Energies -619.753072 Eh
Sum of electronic and thermal Enthalpies -619.752127 Eh
Sum of electronic and thermal Free Energies -619.820347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9644 0.8294 0.5879 2.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2076 -82.3935 -87.6382 -8.7562 -5.4663 1.2894

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