GENERAL INFO

Title: 000103825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 1
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: -506.853469687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0780 1.3823 -1.1795 1.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0518 -74.9798 -76.2861 2.9705 -2.0013 2.9711

JOB |

Energies

Energy Value Units
SCF Done: -506.853475522 Eh
Zero-point correction 0.304068 Eh
Thermal correction to Energy 0.320213 Eh
Thermal correction to Enthalpy 0.321157 Eh
Thermal correction to Gibbs Free Energy 0.259908 Eh
Sum of electronic and zero-point Energies -506.549408 Eh
Sum of electronic and thermal Energies -506.533263 Eh
Sum of electronic and thermal Enthalpies -506.532319 Eh
Sum of electronic and thermal Free Energies -506.593567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0751 -1.1946 -1.3693 1.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0549 -74.3211 -77.0918 2.6851 2.2451 -2.7257

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