GENERAL INFO

Title: 000278417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177008
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: -712.201586961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9462 4.0692 -3.4322 5.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8768 -95.7301 -103.7024 5.5820 -1.1634 8.5184

JOB |

Energies

Energy Value Units
SCF Done: -712.201529362 Eh
Zero-point correction 0.312661 Eh
Thermal correction to Energy 0.332724 Eh
Thermal correction to Enthalpy 0.333668 Eh
Thermal correction to Gibbs Free Energy 0.263054 Eh
Sum of electronic and zero-point Energies -711.888868 Eh
Sum of electronic and thermal Energies -711.868805 Eh
Sum of electronic and thermal Enthalpies -711.867861 Eh
Sum of electronic and thermal Free Energies -711.938476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6780 2.2993 -5.1364 5.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7220 -93.4290 -110.1407 2.5277 4.0533 2.8591

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