GENERAL INFO

Title: 000048429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 O 3
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: -842.725164523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1623 -0.4852 1.4672 1.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6757 -115.9629 -107.8511 2.7728 0.9045 4.4966

JOB |

Energies

Energy Value Units
SCF Done: -842.725057871 Eh
Zero-point correction 0.337148 Eh
Thermal correction to Energy 0.357451 Eh
Thermal correction to Enthalpy 0.358395 Eh
Thermal correction to Gibbs Free Energy 0.288650 Eh
Sum of electronic and zero-point Energies -842.387909 Eh
Sum of electronic and thermal Energies -842.367607 Eh
Sum of electronic and thermal Enthalpies -842.366662 Eh
Sum of electronic and thermal Free Energies -842.436408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1002 -0.8152 1.3652 1.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1323 -117.5468 -105.9804 2.4930 0.9238 2.0719

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