GENERAL INFO

Title: 000248201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H31N3O3
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: -1016.89225475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9450 1.6880 -2.2115 3.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8293 -144.8381 -134.8475 -13.9269 -10.7066 0.6482

JOB |

Energies

Energy Value Units
SCF Done: -1016.89223493 Eh
Zero-point correction 0.464561 Eh
Thermal correction to Energy 0.488363 Eh
Thermal correction to Enthalpy 0.489308 Eh
Thermal correction to Gibbs Free Energy 0.407329 Eh
Sum of electronic and zero-point Energies -1016.427674 Eh
Sum of electronic and thermal Energies -1016.403871 Eh
Sum of electronic and thermal Enthalpies -1016.402927 Eh
Sum of electronic and thermal Free Energies -1016.484906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0062 2.1540 -1.6912 3.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7106 -134.5775 -145.1589 -11.0006 -13.6790 0.7627

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