GENERAL INFO

Title: 000102855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -582.055112406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7698 -1.1883 1.3072 1.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1463 -84.3271 -85.6110 -2.0064 1.4024 3.9930

JOB |

Energies

Energy Value Units
SCF Done: -582.055063855 Eh
Zero-point correction 0.310219 Eh
Thermal correction to Energy 0.326544 Eh
Thermal correction to Enthalpy 0.327488 Eh
Thermal correction to Gibbs Free Energy 0.263992 Eh
Sum of electronic and zero-point Energies -581.744845 Eh
Sum of electronic and thermal Energies -581.728520 Eh
Sum of electronic and thermal Enthalpies -581.727576 Eh
Sum of electronic and thermal Free Energies -581.791072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7605 0.8152 1.5716 1.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0970 -82.4624 -87.6064 -1.5383 -1.7979 -3.2038

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