GENERAL INFO

Title: 000239616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N4O5
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: -1221.25764973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4640 4.0569 0.2415 4.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0603 -156.0357 -143.7651 2.9284 13.6774 -0.6111

JOB |

Energies

Energy Value Units
SCF Done: -1221.25757084 Eh
Zero-point correction 0.466668 Eh
Thermal correction to Energy 0.492881 Eh
Thermal correction to Enthalpy 0.493825 Eh
Thermal correction to Gibbs Free Energy 0.404394 Eh
Sum of electronic and zero-point Energies -1220.790903 Eh
Sum of electronic and thermal Energies -1220.764690 Eh
Sum of electronic and thermal Enthalpies -1220.763745 Eh
Sum of electronic and thermal Free Energies -1220.853176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9946 1.6603 -3.6039 4.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9728 -147.3155 -154.8989 11.5681 -6.2340 2.8374

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