GENERAL INFO

Title: 000286027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O2
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: -932.208038088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4169 6.3365 0.1428 6.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7429 -108.1069 -128.2950 -27.8764 -1.1465 1.5691

JOB |

Energies

Energy Value Units
SCF Done: -932.208034954 Eh
Zero-point correction 0.278317 Eh
Thermal correction to Energy 0.296853 Eh
Thermal correction to Enthalpy 0.297797 Eh
Thermal correction to Gibbs Free Energy 0.230794 Eh
Sum of electronic and zero-point Energies -931.929717 Eh
Sum of electronic and thermal Energies -931.911182 Eh
Sum of electronic and thermal Enthalpies -931.910238 Eh
Sum of electronic and thermal Free Energies -931.977241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3458 -6.3420 -0.0595 6.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4790 -107.4865 -128.3629 -26.9611 -0.3859 0.0314

Report data Creative Commons License
This HTML file Creative Commons License