GENERAL INFO

Title: 000269636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N4O2
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: -993.437106344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8479 1.7171 -1.1964 3.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7927 -129.6297 -134.7347 -7.9863 -5.2421 -1.0188

JOB |

Energies

Energy Value Units
SCF Done: -993.437053569 Eh
Zero-point correction 0.408807 Eh
Thermal correction to Energy 0.430970 Eh
Thermal correction to Enthalpy 0.431915 Eh
Thermal correction to Gibbs Free Energy 0.354658 Eh
Sum of electronic and zero-point Energies -993.028246 Eh
Sum of electronic and thermal Energies -993.006083 Eh
Sum of electronic and thermal Enthalpies -993.005139 Eh
Sum of electronic and thermal Free Energies -993.082395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7779 1.9611 0.9636 3.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0441 -128.8443 -135.4234 7.5935 -6.0895 0.1284

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