GENERAL INFO

Title: 000260133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NO
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: -562.149866333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0659 0.2911 3.0120 3.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9630 -80.6272 -87.2835 -0.2767 -5.7177 -0.9809

JOB |

Energies

Energy Value Units
SCF Done: -562.149853942 Eh
Zero-point correction 0.327120 Eh
Thermal correction to Energy 0.341492 Eh
Thermal correction to Enthalpy 0.342436 Eh
Thermal correction to Gibbs Free Energy 0.286621 Eh
Sum of electronic and zero-point Energies -561.822734 Eh
Sum of electronic and thermal Energies -561.808362 Eh
Sum of electronic and thermal Enthalpies -561.807418 Eh
Sum of electronic and thermal Free Energies -561.863233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0497 -0.3878 3.0065 3.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9013 -80.4394 -87.5076 1.0334 -5.5214 0.4227

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