GENERAL INFO

Title: 000043473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29246
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: -842.739251901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0724 1.2968 -0.3689 1.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0328 -113.6342 -118.1280 8.3633 -2.8485 -1.8482

JOB |

Energies

Energy Value Units
SCF Done: -842.739283473 Eh
Zero-point correction 0.338909 Eh
Thermal correction to Energy 0.359174 Eh
Thermal correction to Enthalpy 0.360118 Eh
Thermal correction to Gibbs Free Energy 0.287735 Eh
Sum of electronic and zero-point Energies -842.400375 Eh
Sum of electronic and thermal Energies -842.380110 Eh
Sum of electronic and thermal Enthalpies -842.379165 Eh
Sum of electronic and thermal Free Energies -842.451549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0475 1.3289 0.2334 1.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7186 -113.6844 -118.4843 -8.7536 -1.9701 1.2537

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