GENERAL INFO

Title: 000161842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 37 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: -871.116783156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5669 0.2255 0.3940 0.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4841 -133.6231 -135.6242 -5.2680 -8.2612 -0.7560

JOB |

Energies

Energy Value Units
SCF Done: -871.116776793 Eh
Zero-point correction 0.525449 Eh
Thermal correction to Energy 0.550372 Eh
Thermal correction to Enthalpy 0.551316 Eh
Thermal correction to Gibbs Free Energy 0.474825 Eh
Sum of electronic and zero-point Energies -870.591328 Eh
Sum of electronic and thermal Energies -870.566405 Eh
Sum of electronic and thermal Enthalpies -870.565461 Eh
Sum of electronic and thermal Free Energies -870.641952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5697 0.2469 0.3763 0.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6097 -133.8972 -135.2319 -5.5526 -8.0919 -0.8604

Report data Creative Commons License
This HTML file Creative Commons License