GENERAL INFO

Title: 000259061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO2
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: -636.155540893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3701 1.6362 -1.4370 2.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6848 -90.8428 -86.9189 2.2207 -4.5482 3.2928

JOB |

Energies

Energy Value Units
SCF Done: -636.155619813 Eh
Zero-point correction 0.308681 Eh
Thermal correction to Energy 0.324468 Eh
Thermal correction to Enthalpy 0.325413 Eh
Thermal correction to Gibbs Free Energy 0.264754 Eh
Sum of electronic and zero-point Energies -635.846939 Eh
Sum of electronic and thermal Energies -635.831151 Eh
Sum of electronic and thermal Enthalpies -635.830207 Eh
Sum of electronic and thermal Free Energies -635.890865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5161 1.3917 1.5431 2.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9452 -89.9556 -87.7692 -3.5743 -4.7371 -3.0339

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