GENERAL INFO

Title: 000101877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82418
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: -620.102227299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6979 -0.7171 0.4768 1.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7235 -85.6535 -86.2909 -4.9964 5.1774 -0.1576

JOB |

Energies

Energy Value Units
SCF Done: -620.102183691 Eh
Zero-point correction 0.322032 Eh
Thermal correction to Energy 0.336694 Eh
Thermal correction to Enthalpy 0.337638 Eh
Thermal correction to Gibbs Free Energy 0.280490 Eh
Sum of electronic and zero-point Energies -619.780151 Eh
Sum of electronic and thermal Energies -619.765490 Eh
Sum of electronic and thermal Enthalpies -619.764546 Eh
Sum of electronic and thermal Free Energies -619.821694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6644 -0.7939 0.4737 1.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2875 -85.9710 -86.5540 -5.5394 5.1094 0.1734

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