GENERAL INFO

Title: 000280614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H31N3
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: -829.448065362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3070 -0.6538 0.3255 0.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5060 -123.8307 -118.4458 2.9037 -1.9358 1.9561

JOB |

Energies

Energy Value Units
SCF Done: -829.447978006 Eh
Zero-point correction 0.452632 Eh
Thermal correction to Energy 0.475852 Eh
Thermal correction to Enthalpy 0.476797 Eh
Thermal correction to Gibbs Free Energy 0.396126 Eh
Sum of electronic and zero-point Energies -828.995346 Eh
Sum of electronic and thermal Energies -828.972126 Eh
Sum of electronic and thermal Enthalpies -828.971181 Eh
Sum of electronic and thermal Free Energies -829.051852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4054 0.6446 -0.2199 0.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3218 -123.5737 -117.9543 -2.7198 1.4343 0.8819

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