GENERAL INFO

Title: 000258278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N4O
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: -918.239351031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3542 -0.2225 -1.9768 2.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8514 -120.1785 -119.9076 -7.8210 -3.2256 7.7135

JOB |

Energies

Energy Value Units
SCF Done: -918.239284890 Eh
Zero-point correction 0.406867 Eh
Thermal correction to Energy 0.426862 Eh
Thermal correction to Enthalpy 0.427806 Eh
Thermal correction to Gibbs Free Energy 0.357953 Eh
Sum of electronic and zero-point Energies -917.832418 Eh
Sum of electronic and thermal Energies -917.812423 Eh
Sum of electronic and thermal Enthalpies -917.811479 Eh
Sum of electronic and thermal Free Energies -917.881332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2878 -0.2521 -1.9833 2.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4275 -122.6566 -120.0630 -7.6432 -4.4959 6.9682

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