GENERAL INFO

Title: 000068835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 3 O 1
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: -709.599694702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6965 -0.0389 2.9714 3.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2784 -96.3877 -105.1471 0.5564 1.3018 6.0296

JOB |

Energies

Energy Value Units
SCF Done: -709.599651987 Eh
Zero-point correction 0.345794 Eh
Thermal correction to Energy 0.360909 Eh
Thermal correction to Enthalpy 0.361853 Eh
Thermal correction to Gibbs Free Energy 0.302722 Eh
Sum of electronic and zero-point Energies -709.253858 Eh
Sum of electronic and thermal Energies -709.238743 Eh
Sum of electronic and thermal Enthalpies -709.237799 Eh
Sum of electronic and thermal Free Energies -709.296930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6979 -0.5524 -2.9191 3.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2820 -94.3547 -107.3280 -0.8645 -1.0918 3.9251

Report data Creative Commons License
This HTML file Creative Commons License