GENERAL INFO

Title: 000042473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31836
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: -842.734166418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7875 0.0347 -1.5908 1.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7808 -117.7595 -112.6525 2.5427 3.4162 2.0496

JOB |

Energies

Energy Value Units
SCF Done: -842.734171327 Eh
Zero-point correction 0.338367 Eh
Thermal correction to Energy 0.358635 Eh
Thermal correction to Enthalpy 0.359580 Eh
Thermal correction to Gibbs Free Energy 0.289720 Eh
Sum of electronic and zero-point Energies -842.395804 Eh
Sum of electronic and thermal Energies -842.375536 Eh
Sum of electronic and thermal Enthalpies -842.374592 Eh
Sum of electronic and thermal Free Energies -842.444452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7668 -0.3436 -1.5635 1.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7793 -116.6297 -114.0197 2.9565 2.7612 3.0081

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