GENERAL INFO

Title: 000245461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152429
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: -711.294877624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1417 2.6451 -1.0878 3.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8937 -98.0715 -93.4316 -5.4753 -2.1906 -2.8092

JOB |

Energies

Energy Value Units
SCF Done: -711.294875818 Eh
Zero-point correction 0.308028 Eh
Thermal correction to Energy 0.326920 Eh
Thermal correction to Enthalpy 0.327865 Eh
Thermal correction to Gibbs Free Energy 0.259351 Eh
Sum of electronic and zero-point Energies -710.986847 Eh
Sum of electronic and thermal Energies -710.967956 Eh
Sum of electronic and thermal Enthalpies -710.967011 Eh
Sum of electronic and thermal Free Energies -711.035525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2005 2.5742 -1.1896 3.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8347 -98.5480 -93.0878 -5.0625 -2.1309 -2.6248

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