GENERAL INFO

Title: 000236776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N4O4
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: -1143.74756793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0275 -0.0035 4.6787 4.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9061 -154.9696 -140.3352 42.6298 -0.0481 0.0586

JOB |

Energies

Energy Value Units
SCF Done: -1143.74751830 Eh
Zero-point correction 0.411259 Eh
Thermal correction to Energy 0.438375 Eh
Thermal correction to Enthalpy 0.439319 Eh
Thermal correction to Gibbs Free Energy 0.352019 Eh
Sum of electronic and zero-point Energies -1143.336259 Eh
Sum of electronic and thermal Energies -1143.309143 Eh
Sum of electronic and thermal Enthalpies -1143.308199 Eh
Sum of electronic and thermal Free Energies -1143.395499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0302 0.0138 4.6786 4.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1045 -160.7719 -139.3235 40.9744 -0.0292 0.0044

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