GENERAL INFO

Title: 000047072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -727.459088652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2778 1.6357 1.1164 8.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.8024 -77.3061 -90.1100 10.1349 6.5619 4.2349

JOB |

Energies

Energy Value Units
SCF Done: -727.459044743 Eh
Zero-point correction 0.297652 Eh
Thermal correction to Energy 0.314855 Eh
Thermal correction to Enthalpy 0.315799 Eh
Thermal correction to Gibbs Free Energy 0.251505 Eh
Sum of electronic and zero-point Energies -727.161393 Eh
Sum of electronic and thermal Energies -727.144190 Eh
Sum of electronic and thermal Enthalpies -727.143246 Eh
Sum of electronic and thermal Free Energies -727.207540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9643 -1.5677 0.0870 8.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.7447 -75.3399 -91.5037 -13.3353 2.0403 -0.2670

Report data Creative Commons License
This HTML file Creative Commons License