GENERAL INFO

Title: 000215926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127129
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: -894.181475012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5411 -2.3958 2.4471 4.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6200 -121.0087 -119.4493 28.7901 10.6318 -2.8435

JOB |

Energies

Energy Value Units
SCF Done: -894.181474403 Eh
Zero-point correction 0.272733 Eh
Thermal correction to Energy 0.290590 Eh
Thermal correction to Enthalpy 0.291534 Eh
Thermal correction to Gibbs Free Energy 0.224690 Eh
Sum of electronic and zero-point Energies -893.908741 Eh
Sum of electronic and thermal Energies -893.890885 Eh
Sum of electronic and thermal Enthalpies -893.889940 Eh
Sum of electronic and thermal Free Energies -893.956784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4893 2.1669 2.7002 4.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4976 -122.6783 -118.7712 29.5387 -7.6741 2.2760

Report data Creative Commons License
This HTML file Creative Commons License