GENERAL INFO

Title: 000259177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O3
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: -971.702123794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8612 0.6598 0.5036 2.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0398 -127.8132 -125.0135 14.8809 -7.6888 0.9607

JOB |

Energies

Energy Value Units
SCF Done: -971.702171557 Eh
Zero-point correction 0.321395 Eh
Thermal correction to Energy 0.342338 Eh
Thermal correction to Enthalpy 0.343282 Eh
Thermal correction to Gibbs Free Energy 0.270950 Eh
Sum of electronic and zero-point Energies -971.380776 Eh
Sum of electronic and thermal Energies -971.359833 Eh
Sum of electronic and thermal Enthalpies -971.358889 Eh
Sum of electronic and thermal Free Energies -971.431221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8603 0.5906 -0.5882 2.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7485 -128.5118 -125.5473 -13.3190 -6.2792 -1.7181

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