GENERAL INFO

Title: 000219044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O
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: -742.889786237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2194 -1.7729 -1.2299 6.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4014 -91.6220 -100.1817 -4.5839 0.2820 -1.9235

JOB |

Energies

Energy Value Units
SCF Done: -742.889784948 Eh
Zero-point correction 0.261662 Eh
Thermal correction to Energy 0.276045 Eh
Thermal correction to Enthalpy 0.276989 Eh
Thermal correction to Gibbs Free Energy 0.220917 Eh
Sum of electronic and zero-point Energies -742.628123 Eh
Sum of electronic and thermal Energies -742.613740 Eh
Sum of electronic and thermal Enthalpies -742.612796 Eh
Sum of electronic and thermal Free Energies -742.668868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2234 1.7415 1.2549 6.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1965 -91.7064 -100.1694 4.6316 -0.2335 -2.1412

Report data Creative Commons License
This HTML file Creative Commons License