GENERAL INFO

Title: 000217137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O2
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: -935.800834642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7772 -6.6490 -1.3777 7.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4364 -130.3615 -122.7040 -3.2951 5.9673 0.5165

JOB |

Energies

Energy Value Units
SCF Done: -935.800778616 Eh
Zero-point correction 0.349779 Eh
Thermal correction to Energy 0.369089 Eh
Thermal correction to Enthalpy 0.370033 Eh
Thermal correction to Gibbs Free Energy 0.300454 Eh
Sum of electronic and zero-point Energies -935.451000 Eh
Sum of electronic and thermal Energies -935.431690 Eh
Sum of electronic and thermal Enthalpies -935.430746 Eh
Sum of electronic and thermal Free Energies -935.500325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8357 -6.7511 -0.2883 7.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6182 -130.7664 -122.6080 -3.0323 6.2935 1.2106

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