GENERAL INFO

Title: 000103826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83448
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: -620.087968072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2640 -1.3668 0.8565 1.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7660 -86.3433 -86.5925 -2.6464 5.3783 6.8056

JOB |

Energies

Energy Value Units
SCF Done: -620.087957802 Eh
Zero-point correction 0.313370 Eh
Thermal correction to Energy 0.331586 Eh
Thermal correction to Enthalpy 0.332530 Eh
Thermal correction to Gibbs Free Energy 0.265377 Eh
Sum of electronic and zero-point Energies -619.774588 Eh
Sum of electronic and thermal Energies -619.756372 Eh
Sum of electronic and thermal Enthalpies -619.755428 Eh
Sum of electronic and thermal Free Energies -619.822581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2586 1.3040 0.9503 1.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5949 -85.3668 -87.6674 -2.0959 -5.6231 -6.6837

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