GENERAL INFO

Title: 000245463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO3
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: -711.294308255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0149 2.2350 0.6850 2.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0591 -101.0588 -90.9961 -14.1835 -2.8059 -2.5242

JOB |

Energies

Energy Value Units
SCF Done: -711.294307614 Eh
Zero-point correction 0.308792 Eh
Thermal correction to Energy 0.326913 Eh
Thermal correction to Enthalpy 0.327858 Eh
Thermal correction to Gibbs Free Energy 0.260423 Eh
Sum of electronic and zero-point Energies -710.985516 Eh
Sum of electronic and thermal Energies -710.967394 Eh
Sum of electronic and thermal Enthalpies -710.966450 Eh
Sum of electronic and thermal Free Energies -711.033884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0486 2.1734 0.8185 2.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6756 -101.1644 -91.4236 -13.4906 -3.4887 -3.3263

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