GENERAL INFO

Title: 000217787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N3O2
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: -936.993495648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0805 -1.6196 3.8664 5.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5042 -126.7081 -128.1940 -13.5245 -4.4949 4.0710

JOB |

Energies

Energy Value Units
SCF Done: -936.993531556 Eh
Zero-point correction 0.369974 Eh
Thermal correction to Energy 0.391044 Eh
Thermal correction to Enthalpy 0.391988 Eh
Thermal correction to Gibbs Free Energy 0.317101 Eh
Sum of electronic and zero-point Energies -936.623558 Eh
Sum of electronic and thermal Energies -936.602487 Eh
Sum of electronic and thermal Enthalpies -936.601543 Eh
Sum of electronic and thermal Free Energies -936.676430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0478 0.6245 4.1777 5.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6800 -121.7589 -129.3520 -14.1062 2.6551 -5.2590

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