GENERAL INFO

Title: 000291731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N6O5
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: -1366.31488540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9720 -8.3072 -0.6131 8.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9881 -176.3627 -169.1978 -23.3478 4.9997 0.7265

JOB |

Energies

Energy Value Units
SCF Done: -1366.31488550 Eh
Zero-point correction 0.436031 Eh
Thermal correction to Energy 0.464941 Eh
Thermal correction to Enthalpy 0.465885 Eh
Thermal correction to Gibbs Free Energy 0.375081 Eh
Sum of electronic and zero-point Energies -1365.878855 Eh
Sum of electronic and thermal Energies -1365.849945 Eh
Sum of electronic and thermal Enthalpies -1365.849001 Eh
Sum of electronic and thermal Free Energies -1365.939804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8633 -8.3297 0.4506 8.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5921 -176.7030 -169.4744 22.8299 4.6251 -0.7115

Report data Creative Commons License
This HTML file Creative Commons License