GENERAL INFO

Title: 000015448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -508.089167797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1036 1.8133 0.5701 1.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7722 -83.1508 -74.2413 9.5617 3.2093 -1.3868

JOB |

Energies

Energy Value Units
SCF Done: -508.089166779 Eh
Zero-point correction 0.328726 Eh
Thermal correction to Energy 0.345371 Eh
Thermal correction to Enthalpy 0.346315 Eh
Thermal correction to Gibbs Free Energy 0.282387 Eh
Sum of electronic and zero-point Energies -507.760441 Eh
Sum of electronic and thermal Energies -507.743796 Eh
Sum of electronic and thermal Enthalpies -507.742852 Eh
Sum of electronic and thermal Free Energies -507.806779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0979 -1.7945 0.6276 1.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7111 -83.1038 -74.4011 9.4587 -3.5539 1.7616

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