GENERAL INFO

Title: 000251381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N4
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: -882.404621301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5654 -3.8177 0.9605 3.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5893 -95.1117 -134.2047 -12.7121 7.5718 -4.2969

JOB |

Energies

Energy Value Units
SCF Done: -882.404613568 Eh
Zero-point correction 0.425267 Eh
Thermal correction to Energy 0.449311 Eh
Thermal correction to Enthalpy 0.450255 Eh
Thermal correction to Gibbs Free Energy 0.367557 Eh
Sum of electronic and zero-point Energies -881.979347 Eh
Sum of electronic and thermal Energies -881.955302 Eh
Sum of electronic and thermal Enthalpies -881.954358 Eh
Sum of electronic and thermal Free Energies -882.037057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5979 3.8019 -1.0025 3.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0800 -96.0067 -134.0782 13.7753 -8.0244 -4.6064

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