GENERAL INFO

Title: 000264955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO2
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: -712.207993448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3212 3.4961 1.0238 3.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4388 -102.9603 -99.9080 0.5376 -0.6225 -2.5280

JOB |

Energies

Energy Value Units
SCF Done: -712.207997175 Eh
Zero-point correction 0.316566 Eh
Thermal correction to Energy 0.333952 Eh
Thermal correction to Enthalpy 0.334896 Eh
Thermal correction to Gibbs Free Energy 0.273095 Eh
Sum of electronic and zero-point Energies -711.891431 Eh
Sum of electronic and thermal Energies -711.874045 Eh
Sum of electronic and thermal Enthalpies -711.873101 Eh
Sum of electronic and thermal Free Energies -711.934902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6241 3.3077 1.4296 3.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5612 -101.1172 -99.9360 -2.0940 0.6596 -1.9546

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