GENERAL INFO

Title: 000089791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 5 O 2
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: -1043.99455827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4129 1.7240 -0.3951 2.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7143 -134.1563 -132.5269 7.0598 0.5369 4.3430

JOB |

Energies

Energy Value Units
SCF Done: -1043.99455133 Eh
Zero-point correction 0.336492 Eh
Thermal correction to Energy 0.358096 Eh
Thermal correction to Enthalpy 0.359040 Eh
Thermal correction to Gibbs Free Energy 0.282382 Eh
Sum of electronic and zero-point Energies -1043.658059 Eh
Sum of electronic and thermal Energies -1043.636456 Eh
Sum of electronic and thermal Enthalpies -1043.635512 Eh
Sum of electronic and thermal Free Energies -1043.712169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3858 -1.7742 0.3328 2.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1528 -134.6016 -132.2881 -7.1178 -0.9043 4.2369

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