GENERAL INFO

Title: 000061895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44662
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: -620.086449912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9370 -0.4839 -1.2730 1.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5869 -84.9288 -89.9810 4.5419 3.4951 -1.9165

JOB |

Energies

Energy Value Units
SCF Done: -620.086435494 Eh
Zero-point correction 0.315536 Eh
Thermal correction to Energy 0.333328 Eh
Thermal correction to Enthalpy 0.334273 Eh
Thermal correction to Gibbs Free Energy 0.266482 Eh
Sum of electronic and zero-point Energies -619.770900 Eh
Sum of electronic and thermal Energies -619.753107 Eh
Sum of electronic and thermal Enthalpies -619.752163 Eh
Sum of electronic and thermal Free Energies -619.819953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4096 0.9636 1.2792 1.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5691 -88.9980 -90.0168 -0.4509 -1.2089 -3.7461

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