GENERAL INFO

Title: 000285694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N6O
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: -1065.76927239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2660 1.7684 -1.7547 3.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7139 -136.6337 -151.2051 -4.4131 -20.6846 1.7051

JOB |

Energies

Energy Value Units
SCF Done: -1065.76931706 Eh
Zero-point correction 0.417649 Eh
Thermal correction to Energy 0.443264 Eh
Thermal correction to Enthalpy 0.444208 Eh
Thermal correction to Gibbs Free Energy 0.360644 Eh
Sum of electronic and zero-point Energies -1065.351668 Eh
Sum of electronic and thermal Energies -1065.326053 Eh
Sum of electronic and thermal Enthalpies -1065.325109 Eh
Sum of electronic and thermal Free Energies -1065.408673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0013 0.4992 -2.6612 3.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3151 -140.0509 -142.1466 -19.3164 8.9731 4.5095

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