GENERAL INFO

Title: 000291012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O2
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: -894.071632430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0995 1.9508 2.9050 5.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5117 -107.1925 -115.5015 0.8498 -1.4054 3.4943

JOB |

Energies

Energy Value Units
SCF Done: -894.071659792 Eh
Zero-point correction 0.270455 Eh
Thermal correction to Energy 0.288868 Eh
Thermal correction to Enthalpy 0.289812 Eh
Thermal correction to Gibbs Free Energy 0.222078 Eh
Sum of electronic and zero-point Energies -893.801204 Eh
Sum of electronic and thermal Energies -893.782792 Eh
Sum of electronic and thermal Enthalpies -893.781847 Eh
Sum of electronic and thermal Free Energies -893.849582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0762 -3.0620 1.7496 5.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1735 -105.6783 -116.9735 0.1371 2.0430 1.4788

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