GENERAL INFO

Title: 000240233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O2
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: -582.052767651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5240 1.2373 0.7050 2.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7066 -81.8647 -81.9069 -8.7376 -2.0675 -4.1236

JOB |

Energies

Energy Value Units
SCF Done: -582.052753746 Eh
Zero-point correction 0.309861 Eh
Thermal correction to Energy 0.325242 Eh
Thermal correction to Enthalpy 0.326186 Eh
Thermal correction to Gibbs Free Energy 0.266282 Eh
Sum of electronic and zero-point Energies -581.742893 Eh
Sum of electronic and thermal Energies -581.727512 Eh
Sum of electronic and thermal Enthalpies -581.726568 Eh
Sum of electronic and thermal Free Energies -581.786472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6170 0.8698 -0.9896 2.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9114 -78.8688 -83.7019 7.5078 -4.6214 2.1747

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