GENERAL INFO

Title: 000234343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136003
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: -935.805047528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9100 4.4961 -3.3485 7.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5538 -126.2244 -132.2360 -0.0058 -8.3694 3.9061

JOB |

Energies

Energy Value Units
SCF Done: -935.805090735 Eh
Zero-point correction 0.345861 Eh
Thermal correction to Energy 0.366925 Eh
Thermal correction to Enthalpy 0.367869 Eh
Thermal correction to Gibbs Free Energy 0.294648 Eh
Sum of electronic and zero-point Energies -935.459229 Eh
Sum of electronic and thermal Energies -935.438166 Eh
Sum of electronic and thermal Enthalpies -935.437221 Eh
Sum of electronic and thermal Free Energies -935.510443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8687 3.2641 3.2306 7.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3541 -124.4459 -134.0780 4.6280 -4.7130 -3.9251

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