GENERAL INFO

Title: 000251553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N4O2
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: -995.826245437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3004 -0.1228 1.0671 1.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6795 -126.6936 -135.2390 -27.1570 16.9444 -0.9965

JOB |

Energies

Energy Value Units
SCF Done: -995.826299367 Eh
Zero-point correction 0.452689 Eh
Thermal correction to Energy 0.476496 Eh
Thermal correction to Enthalpy 0.477441 Eh
Thermal correction to Gibbs Free Energy 0.398302 Eh
Sum of electronic and zero-point Energies -995.373610 Eh
Sum of electronic and thermal Energies -995.349803 Eh
Sum of electronic and thermal Enthalpies -995.348859 Eh
Sum of electronic and thermal Free Energies -995.427997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2690 0.4862 0.9661 1.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2092 -125.7851 -134.4442 -29.4209 -4.8061 -1.1478

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