GENERAL INFO

Title: 000294620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3
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: -704.648039241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4841 1.3826 -0.0343 1.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6638 -82.7134 -107.6261 -5.0777 0.2146 -0.4631

JOB |

Energies

Energy Value Units
SCF Done: -704.648040625 Eh
Zero-point correction 0.239468 Eh
Thermal correction to Energy 0.253317 Eh
Thermal correction to Enthalpy 0.254261 Eh
Thermal correction to Gibbs Free Energy 0.198580 Eh
Sum of electronic and zero-point Energies -704.408573 Eh
Sum of electronic and thermal Energies -704.394724 Eh
Sum of electronic and thermal Enthalpies -704.393779 Eh
Sum of electronic and thermal Free Energies -704.449461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5065 -1.3750 -0.0105 1.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5340 -82.8718 -107.6365 -5.0601 0.0246 -0.0177

Report data Creative Commons License
This HTML file Creative Commons License