GENERAL INFO

Title: 000292415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181135
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: -894.046191003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6737 -2.5660 0.2458 10.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7109 -118.7362 -115.1375 24.0245 -2.2864 -4.1924

JOB |

Energies

Energy Value Units
SCF Done: -894.046178678 Eh
Zero-point correction 0.271856 Eh
Thermal correction to Energy 0.290211 Eh
Thermal correction to Enthalpy 0.291155 Eh
Thermal correction to Gibbs Free Energy 0.223301 Eh
Sum of electronic and zero-point Energies -893.774323 Eh
Sum of electronic and thermal Energies -893.755968 Eh
Sum of electronic and thermal Enthalpies -893.755024 Eh
Sum of electronic and thermal Free Energies -893.822878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6462 2.4586 -1.0548 10.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5834 -114.9079 -119.2635 22.6452 -7.4695 4.9909

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