GENERAL INFO

Title: 000283857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N6O
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: -1026.51541060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1858 -1.6408 0.3537 3.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2263 -134.2941 -132.9637 -29.5373 3.5258 0.3454

JOB |

Energies

Energy Value Units
SCF Done: -1026.51534352 Eh
Zero-point correction 0.389095 Eh
Thermal correction to Energy 0.412869 Eh
Thermal correction to Enthalpy 0.413813 Eh
Thermal correction to Gibbs Free Energy 0.334265 Eh
Sum of electronic and zero-point Energies -1026.126249 Eh
Sum of electronic and thermal Energies -1026.102474 Eh
Sum of electronic and thermal Enthalpies -1026.101530 Eh
Sum of electronic and thermal Free Energies -1026.181079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1964 1.6554 -0.1028 3.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5276 -134.9548 -132.8945 29.3563 0.6603 0.4064

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