GENERAL INFO

Title: 000137918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70626
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: -508.092830799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1920 -1.7495 -0.5016 1.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8536 -80.7490 -76.1246 -6.4767 -2.3738 -3.2732

JOB |

Energies

Energy Value Units
SCF Done: -508.092768383 Eh
Zero-point correction 0.327758 Eh
Thermal correction to Energy 0.344452 Eh
Thermal correction to Enthalpy 0.345397 Eh
Thermal correction to Gibbs Free Energy 0.282002 Eh
Sum of electronic and zero-point Energies -507.765010 Eh
Sum of electronic and thermal Energies -507.748316 Eh
Sum of electronic and thermal Enthalpies -507.747372 Eh
Sum of electronic and thermal Free Energies -507.810767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1809 -1.6861 -0.6881 1.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7755 -80.0803 -76.8934 -6.2126 -3.0612 -3.7257

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