GENERAL INFO

Title: 000239882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O2
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: -620.054928178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5765 -0.3910 -0.6118 0.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7459 -86.6355 -89.6581 -0.2243 1.8942 2.4478

JOB |

Energies

Energy Value Units
SCF Done: -620.054835813 Eh
Zero-point correction 0.316056 Eh
Thermal correction to Energy 0.332511 Eh
Thermal correction to Enthalpy 0.333455 Eh
Thermal correction to Gibbs Free Energy 0.273497 Eh
Sum of electronic and zero-point Energies -619.738780 Eh
Sum of electronic and thermal Energies -619.722325 Eh
Sum of electronic and thermal Enthalpies -619.721381 Eh
Sum of electronic and thermal Free Energies -619.781338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5353 -0.4189 0.6298 0.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8515 -86.6444 -89.5609 0.7457 2.0098 -2.4177

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