GENERAL INFO

Title: 000060533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 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: -827.099781474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5802 3.1531 0.2356 3.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4451 -138.2782 -115.3296 -8.5705 -0.3900 2.6667

JOB |

Energies

Energy Value Units
SCF Done: -827.099792121 Eh
Zero-point correction 0.408209 Eh
Thermal correction to Energy 0.430552 Eh
Thermal correction to Enthalpy 0.431496 Eh
Thermal correction to Gibbs Free Energy 0.352953 Eh
Sum of electronic and zero-point Energies -826.691584 Eh
Sum of electronic and thermal Energies -826.669240 Eh
Sum of electronic and thermal Enthalpies -826.668296 Eh
Sum of electronic and thermal Free Energies -826.746840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2926 -3.2776 0.2944 3.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8049 -137.5737 -117.2701 7.3175 -1.8140 6.6466

Report data Creative Commons License
This HTML file Creative Commons License