GENERAL INFO

Title: 000147932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 8
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: -1098.78165424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 -1.6635 -0.0288 1.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0555 -137.7937 -121.5022 0.5387 -35.1916 -0.3337

JOB |

Energies

Energy Value Units
SCF Done: -1098.78165575 Eh
Zero-point correction 0.404649 Eh
Thermal correction to Energy 0.430040 Eh
Thermal correction to Enthalpy 0.430984 Eh
Thermal correction to Gibbs Free Energy 0.346844 Eh
Sum of electronic and zero-point Energies -1098.377006 Eh
Sum of electronic and thermal Energies -1098.351616 Eh
Sum of electronic and thermal Enthalpies -1098.350671 Eh
Sum of electronic and thermal Free Energies -1098.434812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 1.6638 0.0000 1.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8752 -137.9566 -121.6761 0.0232 35.3197 -0.0004

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