GENERAL INFO

Title: 000048442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30340
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: -842.736521487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3897 1.5521 -0.2231 1.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7458 -114.3017 -111.7038 3.8979 -2.8626 -5.8314

JOB |

Energies

Energy Value Units
SCF Done: -842.736573295 Eh
Zero-point correction 0.338442 Eh
Thermal correction to Energy 0.358671 Eh
Thermal correction to Enthalpy 0.359615 Eh
Thermal correction to Gibbs Free Energy 0.289634 Eh
Sum of electronic and zero-point Energies -842.398132 Eh
Sum of electronic and thermal Energies -842.377902 Eh
Sum of electronic and thermal Enthalpies -842.376958 Eh
Sum of electronic and thermal Free Energies -842.446939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2954 1.4466 -0.6560 1.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9886 -109.0425 -117.9152 -5.1672 -0.3420 3.4846

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