GENERAL INFO

Title: 000044953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 2
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: -766.323056926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4628 2.3964 -0.1836 2.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5356 -101.2275 -104.4680 -2.1897 -1.6834 1.7702

JOB |

Energies

Energy Value Units
SCF Done: -766.322958125 Eh
Zero-point correction 0.309714 Eh
Thermal correction to Energy 0.328218 Eh
Thermal correction to Enthalpy 0.329162 Eh
Thermal correction to Gibbs Free Energy 0.262909 Eh
Sum of electronic and zero-point Energies -766.013244 Eh
Sum of electronic and thermal Energies -765.994740 Eh
Sum of electronic and thermal Enthalpies -765.993796 Eh
Sum of electronic and thermal Free Energies -766.060049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2907 -2.3935 0.4182 2.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0810 -99.7246 -104.7228 4.4613 1.7452 1.4472

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