GENERAL INFO

Title: 000298167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H30N6
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: -992.952930780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0302 0.0604 -0.0059 1.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6054 -130.1742 -140.6904 -0.1078 0.0416 -0.2690

JOB |

Energies

Energy Value Units
SCF Done: -992.952898588 Eh
Zero-point correction 0.454860 Eh
Thermal correction to Energy 0.482214 Eh
Thermal correction to Enthalpy 0.483158 Eh
Thermal correction to Gibbs Free Energy 0.393157 Eh
Sum of electronic and zero-point Energies -992.498038 Eh
Sum of electronic and thermal Energies -992.470684 Eh
Sum of electronic and thermal Enthalpies -992.469740 Eh
Sum of electronic and thermal Free Energies -992.559742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0325 -0.0013 -0.0027 1.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8210 -130.1965 -140.6739 -0.0145 0.0223 0.4888

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