GENERAL INFO

Title: 000228793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N3O5
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: -1162.47246553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1074 0.2512 1.7065 2.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6587 -143.4083 -151.3304 15.0625 10.5026 -2.1883

JOB |

Energies

Energy Value Units
SCF Done: -1162.47258536 Eh
Zero-point correction 0.382999 Eh
Thermal correction to Energy 0.407675 Eh
Thermal correction to Enthalpy 0.408619 Eh
Thermal correction to Gibbs Free Energy 0.326024 Eh
Sum of electronic and zero-point Energies -1162.089587 Eh
Sum of electronic and thermal Energies -1162.064910 Eh
Sum of electronic and thermal Enthalpies -1162.063966 Eh
Sum of electronic and thermal Free Energies -1162.146561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2531 -0.3196 1.5901 2.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6478 -135.4048 -148.4966 15.0763 13.8510 4.2847

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